mp-30: Cu (cubic, Fm-3m, 225)

material

Cu

ID:

mp-30

DOI:

10.17188/1204433

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Surfaces
Grain Boundaries
Elasticity
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Copper zinc (2.66/1.33) Copper

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom 0.000 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 8.89 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.000 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin Fm3m [225]
Hall -F 4 2 3
Point Group m3m
Crystal System cubic

Electronic Structure

Topological data for ICSD ID 43493 from Topological Materials Database

Topological Classification

SM*

Subclassification

ESFD^†

Crossing Type

Point

* Semimetal

^† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.001	52.3
YVO₄ (mp-19133)	<1 0 1>	<1 0 0>	0.002	209.3
Al (mp-134)	<1 0 0>	<1 0 0>	0.002	65.4
Au (mp-81)	<1 1 0>	<1 1 0>	0.003	74.0
Au (mp-81)	<1 1 1>	<1 1 1>	0.003	90.6
AlN (mp-661)	<1 0 1>	<1 0 0>	0.005	196.2
CaF₂ (mp-2741)	<1 1 1>	<1 1 1>	0.005	158.6
LiGaO₂ (mp-5854)	<0 1 1>	<1 1 0>	0.007	129.5
YAlO₃ (mp-3792)	<1 0 1>	<1 0 0>	0.010	196.2
TiO₂ (mp-2657)	<1 1 1>	<1 1 0>	0.015	203.5
LiGaO₂ (mp-5854)	<0 0 1>	<1 1 0>	0.019	55.5
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.020	65.4
CdS (mp-672)	<1 1 1>	<1 0 0>	0.022	52.3
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	0.023	55.5
BaF₂ (mp-1029)	<1 1 1>	<1 1 1>	0.023	68.0
GaP (mp-2490)	<1 1 1>	<1 1 1>	0.025	158.6
LaF₃ (mp-905)	<1 0 1>	<1 0 0>	0.029	209.3
Fe₂O₃ (mp-24972)	<1 0 1>	<1 0 0>	0.031	222.3
Ag (mp-124)	<1 1 0>	<1 1 0>	0.032	74.0
Ag (mp-124)	<1 1 1>	<1 1 1>	0.033	90.6
Te₂W (mp-22693)	<1 1 0>	<1 1 0>	0.033	111.0
GdScO₃ (mp-5690)	<1 0 0>	<1 0 0>	0.035	327.0
ZnO (mp-2133)	<1 1 0>	<1 1 0>	0.037	332.9
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.038	65.4
C (mp-48)	<0 0 1>	<1 1 1>	0.044	68.0
NaCl (mp-22862)	<1 0 0>	<1 0 0>	0.045	65.4
Fe₂O₃ (mp-24972)	<0 0 1>	<1 1 1>	0.050	22.7
Bi₂Te₃ (mp-34202)	<0 0 1>	<1 1 1>	0.052	68.0
CdS (mp-672)	<1 0 0>	<1 1 0>	0.057	203.5
CdS (mp-672)	<1 1 0>	<1 1 0>	0.067	148.0
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.067	65.4
Te₂Mo (mp-602)	<1 0 1>	<1 0 0>	0.070	222.3
SiC (mp-11714)	<1 1 0>	<1 1 1>	0.071	271.8
PbSe (mp-2201)	<1 1 0>	<1 1 0>	0.082	55.5
PbSe (mp-2201)	<1 1 1>	<1 1 1>	0.085	68.0
Fe₃O₄ (mp-19306)	<1 1 0>	<1 1 0>	0.090	203.5
GaSe (mp-1943)	<1 0 0>	<1 0 0>	0.094	274.6
PbS (mp-21276)	<1 1 1>	<1 0 0>	0.095	313.9
WSe₂ (mp-1821)	<0 0 1>	<1 1 1>	0.096	68.0
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.097	156.9
MoSe₂ (mp-1634)	<0 0 1>	<1 1 1>	0.097	68.0
Ge(Bi₃O₅)₄ (mp-23352)	<1 0 0>	<1 0 0>	0.099	104.6
TeO₂ (mp-2125)	<1 1 0>	<1 0 0>	0.100	196.2
Te₂W (mp-22693)	<0 1 0>	<1 1 1>	0.103	271.8
TbScO₃ (mp-31119)	<1 0 0>	<1 0 0>	0.104	327.0
SiC (mp-7631)	<1 0 0>	<1 0 0>	0.105	235.4
CdWO₄ (mp-19387)	<0 1 0>	<1 1 1>	0.108	294.5
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.109	170.0
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 0>	<1 1 0>	0.110	148.0
Te₂Mo (mp-602)	<0 0 1>	<1 0 0>	0.111	65.4

Up to 50 entries displayed.

^†minimal coincident interface area.

Surfaces

Reference for surface energies and properties:

Periodic Table of Wulff Shapes

Weighted surface energy γ

1.42 J/m² (0.09 eV/Å²)

Weighted work function Φ

4.53 eV

Shape factor η

5.07

Surface energy anisotropy α_γ

0.058

Miller Indices (hkl)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(111)	1.34, 0.08	4.71	0.45
(332)	1.43, 0.09	4.53	0.05
(322)	1.45, 0.09	4.38	0.05
(100)	1.47, 0.09	4.47	0.19
(221)	1.48, 0.09	4.36	0.06
(331)	1.52, 0.09	4.31	0.06
(311)	1.54, 0.10	4.28	0.10
(110)	1.56, 0.10	4.20	0.00
(321)	1.58, 0.10	4.22	0.00
(310)	1.59, 0.10	4.17	0.01
(210)	1.60, 0.10	4.18	0.03
(320)	1.62, 0.10	4.27	0.00
(211)	1.63, 0.10	4.22	0.00

Grain Boundaries

Reference for grain boundary energies and properties:

Sigma, Σ	type	rotation axis	rotation angle	GB plane	Energy, 𝛾_GB (J/m²)	Work of Separation, W_sep (J/m²)
3	twist	[111]	60.00	(111)	0.07	2.56
3	tilt	[110]	109.47	(112)	0.63	2.62
3	tilt	[111]	180.00	(110)	0.85	2.27
5	twist	[100]	36.87	(100)	0.75	2.18
5	tilt	[100]	53.13	(013)	0.88	2.30
5	tilt	[100]	36.87	(021)	1.00	2.20
7	twist	[111]	38.21	(111)	0.37	2.26
7	tilt	[111]	38.21	(321)	0.92	2.24
9	tilt	[110]	38.94	(221)	0.86	2.10
9	twist	[110]	38.94	(110)	1.17	1.96

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
180	127	127	0	0	0
127	180	127	0	0	0
127	127	180	0	0	0
0	0	0	78	0	0
0	0	0	0	78	0
0	0	0	0	0	78

Compliance Tensor Sij (10^-12Pa^-1)
13.2	-5.5	-5.5	0	0	0
-5.5	13.2	-5.5	0	0	0
-5.5	-5.5	13.2	0	0	0
0	0	0	12.8	0	0
0	0	0	0	12.8	0
0	0	0	0	0	12.8

Shear Modulus G_V 57 GPa	Bulk Modulus K_V 145 GPa
Shear Modulus G_R 44 GPa	Bulk Modulus K_R 145 GPa
Shear Modulus G_VRH 51 GPa	Bulk Modulus K_VRH 145 GPa
Elastic Anisotropy 1.51	Poisson's Ratio 0.34

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-4.095	12.012	7.700	7.957
pack_evans_james	-4.095	12.013	0.852	3.984
vinet	-4.096	11.998	7.882	6.189
tait	-4.096	12.001	0.862	6.173
birch_euler	-4.096	12.007	0.969	1.033
pourier_tarantola	-4.098	11.989	0.152	3.137
birch_lagrange	-4.105	11.987	0.577	6.748
murnaghan	-4.094	12.031	0.831	3.781

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
ZnCu₂Ni (mp-30593)	0.1125	0.005	3
CrCoPt₂ (mp-570863)	0.0492	0.000	3
LiCa₆Ge (mp-12609)	0.0000	0.180	3
GaFeNi₂ (mp-1065359)	0.0412	0.066	3
GaCo₂Ni (mp-1018060)	0.0157	0.075	3
Cr₈Ni₅₀Mo₁₅W₂ (mp-767372)	0.2155	0.028	4
CrFeCoNi (mp-1012640)	0.3608	0.118	4
CrFeCoNi (mp-1096923)	0.4019	0.193	4
DyIn₃ (mp-20236)	0.0000	0.000	2
TbPd₃ (mp-2747)	0.0000	0.000	2
YbAl₃ (mp-1259)	0.0000	0.103	2
TmIn₃ (mp-21177)	0.0000	0.000	2
CePd₃ (mp-2092)	0.0000	0.000	2
Na (mp-974558)	0.0000	0.001	1
Br (mp-998870)	0.0000	0.666	1
Mn (mp-8634)	0.0000	0.083	1
Pb (mp-20483)	0.0000	0.000	1
Fe (mp-908025)	0.0000	0.154	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Cu_pv	Final Energy/Atom -4.0992 eV
Corrected Energy -4.0992 eV How do we arrive at this value? Uncorrected energy = -4.0992 eV Corrected energy = -4.0992 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

655129
52256
53757
180109
53246
53247
629460
53756
627117
627115
53758
627114
627113
248506
64699
426938
53755
43493

Submitted by

Materials Project

User remarks:

Copper

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

Cu

ID:

mp-30

DOI:

10.17188/1204433

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Crossing Type

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Surfaces

Weighted surface energy γ

Weighted work function Φ

Shape factor η

Surface energy anisotropy αγ

Grain Boundaries

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Surface energy anisotropy α_γ

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH