mp-134: Al (cubic, Fm-3m, 225)

material

Al

ID:

mp-134

DOI:

10.17188/1189564

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

Tags: Aluminum Aluminium - FCC Aluminium

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 2.72 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

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]
Si (mp-149)	<1 1 0>	<1 1 0>	0.000	253.8
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 1 1>	0.000	197.8
Ge(Bi₃O₅)₄ (mp-23352)	<1 0 0>	<1 0 0>	0.000	212.1
CeO₂ (mp-20194)	<1 1 0>	<1 1 0>	0.000	253.8
TiO₂ (mp-390)	<0 0 1>	<1 0 0>	0.000	130.5
Cu (mp-30)	<1 0 0>	<1 0 0>	0.002	65.3
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.004	81.6
InAs (mp-20305)	<1 1 1>	<1 1 1>	0.007	197.8
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.007	16.3
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.008	23.1
KTaO₃ (mp-3614)	<1 1 1>	<1 1 1>	0.008	28.3
TiO₂ (mp-2657)	<1 0 1>	<1 1 0>	0.008	230.7
Ge₃(BiO₃)₄ (mp-23560)	<1 1 1>	<1 1 1>	0.009	197.8
C (mp-48)	<0 0 1>	<1 1 1>	0.011	84.8
ZnTe (mp-2176)	<1 1 1>	<1 1 1>	0.012	197.8
GaSe (mp-1943)	<0 0 1>	<1 1 1>	0.012	113.0
ZnO (mp-2133)	<0 0 1>	<1 1 1>	0.013	28.3
Ni (mp-23)	<1 1 0>	<1 1 0>	0.016	69.2
Ni (mp-23)	<1 1 1>	<1 1 1>	0.017	84.8
CdWO₄ (mp-19387)	<0 0 1>	<1 0 0>	0.022	244.7
NaCl (mp-22862)	<1 0 0>	<1 0 0>	0.023	32.6
NaCl (mp-22862)	<1 1 0>	<1 1 0>	0.024	46.1
CdS (mp-672)	<0 0 1>	<1 1 1>	0.025	197.8
Fe₃O₄ (mp-19306)	<1 0 0>	<1 0 0>	0.029	146.8
BaTiO₃ (mp-5986)	<1 1 1>	<1 1 0>	0.030	115.3
Fe₃O₄ (mp-19306)	<1 1 0>	<1 1 0>	0.031	207.6
YAlO₃ (mp-3792)	<0 1 0>	<1 0 0>	0.031	309.9
TbScO₃ (mp-31119)	<1 0 0>	<1 1 0>	0.035	46.1
TePb (mp-19717)	<1 1 0>	<1 1 0>	0.037	184.6
DyScO₃ (mp-31120)	<1 0 0>	<1 1 0>	0.037	46.1
WSe₂ (mp-1821)	<1 0 0>	<1 1 0>	0.038	299.9
LiAlO₂ (mp-3427)	<1 0 0>	<1 1 0>	0.040	230.7
YAlO₃ (mp-3792)	<1 1 0>	<1 0 0>	0.042	277.3
C (mp-48)	<1 0 0>	<1 0 0>	0.045	309.9
Mg (mp-153)	<0 0 1>	<1 1 1>	0.046	113.0
DyScO₃ (mp-31120)	<0 1 0>	<1 0 0>	0.047	130.5
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.049	184.6
NdGaO₃ (mp-3196)	<0 1 0>	<1 1 0>	0.051	253.8
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.052	32.6
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.054	46.1
TeO₂ (mp-2125)	<1 1 0>	<1 0 0>	0.058	97.9
Ga₂O₃ (mp-886)	<1 0 1>	<1 0 0>	0.062	326.3
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.062	184.6
Mg (mp-153)	<1 0 1>	<1 1 0>	0.063	323.0
GdScO₃ (mp-5690)	<1 0 0>	<1 1 0>	0.064	46.1
YAlO₃ (mp-3792)	<1 1 1>	<1 0 0>	0.066	309.9
CdS (mp-672)	<1 0 1>	<1 1 0>	0.066	161.5
SiC (mp-7631)	<1 0 0>	<1 0 0>	0.070	326.3
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.074	146.8
TbScO₃ (mp-31119)	<0 1 0>	<1 0 0>	0.076	130.5

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

0.80 J/m² (0.05 eV/Å²)

Weighted work function Φ

4.04 eV

Shape factor η

5.33

Surface energy anisotropy α_γ

0.069

Miller Indices (hkl)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(111)	0.77, 0.05	4.00	0.80
(322)	0.90, 0.06	4.06	0.00
(100)	0.91, 0.06	4.18	0.20
(332)	0.91, 0.06	3.91	0.00
(221)	0.95, 0.06	3.96	0.00
(331)	0.96, 0.06	3.88	0.00
(321)	0.96, 0.06	4.05	0.00
(311)	0.98, 0.06	3.89	0.00
(110)	0.98, 0.06	4.00	0.00
(211)	0.98, 0.06	4.09	0.00
(310)	0.99, 0.06	4.08	0.00
(320)	1.01, 0.06	4.02	0.00
(210)	1.02, 0.06	4.15	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)	-0.00	1.59
3	tilt	[110]	109.47	(112)	0.31	1.65
3	tilt	[111]	180.00	(110)	0.46	1.50
5	twist	[100]	36.87	(100)	0.38	1.45
5	tilt	[100]	53.13	(013)	0.48	1.51
5	tilt	[100]	36.87	(021)	0.53	1.50
7	twist	[111]	38.21	(111)	0.13	1.46
7	tilt	[111]	38.21	(321)	0.50	1.43
9	tilt	[110]	38.94	(221)	0.43	1.47
9	twist	[110]	38.94	(110)	0.71	1.24

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
104	73	73	0	0	0
73	104	73	0	0	0
73	73	104	0	0	0
0	0	0	32	0	0
0	0	0	0	32	0
0	0	0	0	0	32

Compliance Tensor Sij (10^-12Pa^-1)
23	-9.5	-9.5	0	0	0
-9.5	23	-9.5	0	0	0
-9.5	-9.5	23	0	0	0
0	0	0	31.2	0	0
0	0	0	0	31.2	0
0	0	0	0	0	31.2

Shear Modulus G_V 25 GPa	Bulk Modulus K_V 83 GPa
Shear Modulus G_R 22 GPa	Bulk Modulus K_R 83 GPa
Shear Modulus G_VRH 24 GPa	Bulk Modulus K_VRH 83 GPa
Elastic Anisotropy 0.68	Poisson's Ratio 0.37

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-3.743	16.493	4.266	6.693
pack_evans_james	-3.743	16.494	0.472	3.565
vinet	-3.744	16.480	4.347	5.486
tait	-3.744	16.480	0.478	5.721
birch_euler	-3.743	16.490	0.535	0.583
pourier_tarantola	-3.745	16.473	0.083	2.657
birch_lagrange	-3.749	16.475	0.309	6.313
murnaghan	-3.742	16.513	0.461	3.408

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
CuPt₇ (mp-12608)	0.0000	0.000	2
SbPt₇ (mp-1030)	0.0000	0.019	2
Tm₃P (mp-971958)	0.0000	0.488	2
LiPt₇ (mp-30765)	0.0000	0.000	2
Ca₇Ge (mp-10008)	0.0000	0.220	2
Ta (mp-6986)	0.0000	0.245	1
Ti (mp-6985)	0.0000	0.062	1
Ni (mp-23)	0.0000	0.000	1
Pd (mp-2)	0.0000	0.000	1
Fe (mp-150)	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: Al	Final Energy/Atom -3.7456 eV
Corrected Energy -3.7456 eV How do we arrive at this value? Uncorrected energy = -3.7456 eV Corrected energy = -3.7456 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

53774
44321
606000
240129
606006
191766
426922
43492
53773
606004
64700
182727
77363
52255
606001
606003
150692
166867
53772
52611
43423
53775
606007
44713

Submitted by

Materials Project

User remarks:

Aluminum

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

Al

ID:

mp-134

DOI:

10.17188/1189564

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

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