mp-81: Au (cubic, Fm-3m, 225)

material

Au

ID:

mp-81

DOI:

10.17188/1307925

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

Tags: Gold - HP(fcc) High pressure experimental phase Gold

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 18.03 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 44362 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%)

Substrates

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

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
CaF₂ (mp-2741)	<1 1 1>	<1 1 1>	0.000	211.0
Cu (mp-30)	<1 1 0>	<1 1 0>	0.004	73.8
Cu (mp-30)	<1 1 1>	<1 1 1>	0.004	90.4
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 0 0>	0.007	121.8
GaTe (mp-542812)	<1 0 1>	<1 1 0>	0.008	98.4
GaP (mp-2490)	<1 1 1>	<1 1 1>	0.015	211.0
C (mp-48)	<1 0 1>	<1 1 0>	0.016	319.9
Bi₂Te₃ (mp-34202)	<0 0 1>	<1 1 1>	0.016	120.5
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.019	87.0
TiO₂ (mp-2657)	<0 0 1>	<1 0 0>	0.020	87.0
Ag (mp-124)	<1 0 0>	<1 0 0>	0.021	17.4
Ag (mp-124)	<1 1 0>	<1 1 0>	0.022	24.6
Ag (mp-124)	<1 1 1>	<1 1 1>	0.022	30.1
Ge₃(BiO₃)₄ (mp-23560)	<1 0 0>	<1 0 0>	0.022	226.2
CdS (mp-672)	<0 0 1>	<1 0 0>	0.041	121.8
Y₃Fe₅O₁₂ (mp-19648)	<1 0 0>	<1 0 0>	0.043	156.6
KCl (mp-23193)	<1 1 1>	<1 1 1>	0.045	211.0
SiC (mp-11714)	<1 0 1>	<1 0 0>	0.047	261.0
LiGaO₂ (mp-5854)	<0 0 1>	<1 1 0>	0.052	221.5
BaF₂ (mp-1029)	<1 0 0>	<1 0 0>	0.055	156.6
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	0.057	221.5
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.061	87.0
Mg (mp-153)	<1 0 1>	<1 0 0>	0.062	208.8
TiO₂ (mp-390)	<1 0 0>	<1 0 0>	0.063	261.0
Te₂W (mp-22693)	<1 1 0>	<1 1 0>	0.068	221.5
Al₂O₃ (mp-1143)	<1 0 1>	<1 1 0>	0.071	196.9
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.073	156.6
NdGaO₃ (mp-3196)	<0 0 1>	<1 0 0>	0.074	278.4
ZrO₂ (mp-2858)	<0 1 0>	<1 1 0>	0.075	221.5
PbSe (mp-2201)	<1 1 0>	<1 1 0>	0.075	221.5
CdS (mp-672)	<1 0 0>	<1 0 0>	0.076	87.0
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.076	139.2
SiC (mp-11714)	<1 0 0>	<1 1 0>	0.082	221.5
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.082	156.6
CdTe (mp-406)	<1 0 0>	<1 0 0>	0.083	87.0
ZnO (mp-2133)	<0 0 1>	<1 1 1>	0.088	120.5
YVO₄ (mp-19133)	<1 1 0>	<1 0 0>	0.089	261.0
Al (mp-134)	<1 1 1>	<1 0 0>	0.093	313.2
SiC (mp-11714)	<0 0 1>	<1 0 0>	0.093	174.0
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	0.094	313.2
SiC (mp-7631)	<0 0 1>	<1 0 0>	0.095	174.0
YAlO₃ (mp-3792)	<1 1 0>	<1 0 0>	0.097	226.2
PbS (mp-21276)	<1 1 1>	<1 0 0>	0.097	313.2
InSb (mp-20012)	<1 0 0>	<1 0 0>	0.105	87.0
Fe₂O₃ (mp-24972)	<0 0 1>	<1 1 1>	0.105	90.4
KP(HO₂)₂ (mp-23959)	<1 0 0>	<1 0 0>	0.114	226.2
GaSb (mp-1156)	<1 0 0>	<1 0 0>	0.115	156.6
GaSb (mp-1156)	<1 1 0>	<1 1 0>	0.119	221.5
Ge (mp-32)	<1 1 1>	<1 0 0>	0.135	174.0
MgF₂ (mp-1249)	<0 0 1>	<1 0 0>	0.135	87.0

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

0.75 J/m² (0.05 eV/Å²)

Weighted work function Φ

5.06 eV

Shape factor η

5.14

Surface energy anisotropy α_γ

0.051

Miller Indices (hkl)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(111)	0.71, 0.04	5.16	0.24
(322)	0.75, 0.05	5.02	0.47
(332)	0.75, 0.05	5.06	0.21
(221)	0.78, 0.05	4.96	0.00
(211)	0.82, 0.05	4.96	0.00
(110) *	0.83, 0.05	4.93	0.00
(331)	0.83, 0.05	4.90	0.00
(321)	0.85, 0.05	4.89	0.00
(100)	0.86, 0.05	5.00	0.09
(311)	0.87, 0.05	4.94	0.00
(310)	0.91, 0.06	4.93	0.00
(210)	0.91, 0.06	4.71	0.00
(110)	0.91, 0.06	4.93	0.00
(320)	0.91, 0.06	4.92	0.00

* indicates reconstructed surface.

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)	0.03	1.46
3	tilt	[110]	109.47	(112)	0.34	1.31
3	tilt	[111]	180.00	(110)	0.46	1.20
5	twist	[100]	36.87	(100)	0.32	1.40
5	tilt	[100]	53.13	(013)	0.45	1.36
5	tilt	[100]	36.87	(021)	0.52	1.29
7	twist	[111]	38.21	(111)	0.17	1.31
7	tilt	[111]	38.21	(321)	0.44	1.26
9	tilt	[110]	38.94	(221)	0.39	1.17
9	twist	[110]	38.94	(110)	0.61	1.05

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
144	134	134	0	0	0
134	144	134	0	0	0
134	134	144	0	0	0
0	0	0	29	0	0
0	0	0	0	29	0
0	0	0	0	0	29

Compliance Tensor Sij (10^-12Pa^-1)
65.5	-31.5	-31.5	0	0	0
-31.5	65.5	-31.5	0	0	0
-31.5	-31.5	65.5	0	0	0
0	0	0	34.7	0	0
0	0	0	0	34.7	0
0	0	0	0	0	34.7

Shear Modulus G_V 19 GPa	Bulk Modulus K_V 137 GPa
Shear Modulus G_R 10 GPa	Bulk Modulus K_R 137 GPa
Shear Modulus G_VRH 15 GPa	Bulk Modulus K_VRH 137 GPa
Elastic Anisotropy 4.52	Poisson's Ratio 0.45

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-3.270	18.200	7.435	10.521
pack_evans_james	-3.270	18.203	0.821	4.843
vinet	-3.272	18.170	7.704	7.554
tait	-3.270	18.183	0.830	7.063
birch_euler	-3.271	18.179	0.952	1.972
pourier_tarantola	-3.277	18.152	0.153	3.952
birch_lagrange	-3.289	18.172	0.589	7.258
murnaghan	-3.268	18.235	0.796	4.605

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
Hg₃Bi (mp-981387)	0.0000	0.137	2
Ag₃Hg (mp-985443)	0.0000	0.021	2
NiAg₃ (mp-976772)	0.0000	0.190	2
Tl₃Hg (mp-972185)	0.0000	0.020	2
ZnHg₃ (mp-971803)	0.0000	0.128	2
P (mp-674158)	0.0000	3.518	1
S (mp-684673)	0.0000	1.301	1
Xe (mp-611517)	0.0000	0.006	1
Eu (mp-623532)	0.0000	0.035	1
He (mp-614456)	0.0000	0.008	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: Au	Final Energy/Atom -3.2739 eV
Corrected Energy -3.2739 eV How do we arrive at this value? Uncorrected energy = -3.2739 eV Corrected energy = -3.2739 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

611625
180868
44362
180869
611624
611628
248471
163723
52249
426925
52700
53764
611623
53763
64701

Submitted by

Materials Project

User remarks:

Gold

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

Au

ID:

mp-81

DOI:

10.17188/1307925

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

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