material

Al

ID:

mp-998860

DOI:

10.17188/1317403

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.095 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.095 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
2.68 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Al
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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:

0 eV
3 eV
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]
GdScO3 (mp-5690) <1 0 0> <1 0 0> -0.278 93.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.256 217.8
Te2W (mp-22693) <1 0 0> <1 0 0> -0.198 290.4
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.185 145.2
SiC (mp-11714) <1 0 1> <1 0 0> -0.155 259.3
WSe2 (mp-1821) <1 0 0> <1 0 0> -0.144 300.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> -0.134 205.3
GaSe (mp-1943) <1 1 1> <1 1 0> -0.130 117.3
GaSe (mp-1943) <1 1 0> <1 1 0> -0.129 117.3
GaSe (mp-1943) <0 0 1> <1 0 0> -0.127 62.2
AlN (mp-661) <1 0 1> <1 0 0> -0.121 72.6
Mg (mp-153) <0 0 1> <1 0 0> -0.112 51.9
ZnO (mp-2133) <1 0 0> <1 0 0> -0.105 51.9
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.105 228.2
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.078 58.7
AlN (mp-661) <0 0 1> <1 0 0> -0.075 51.9
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.072 134.8
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.069 134.8
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.062 51.9
TeO2 (mp-2125) <1 0 1> <1 1 0> -0.061 308.0
WS2 (mp-224) <0 0 1> <1 0 0> -0.061 51.9
SiC (mp-11714) <1 1 1> <1 0 0> -0.059 165.9
DyScO3 (mp-31120) <1 1 1> <1 0 0> -0.050 280.0
TiO2 (mp-390) <1 0 0> <1 0 0> -0.037 186.7
Mg (mp-153) <1 0 1> <1 0 0> -0.016 114.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.005 145.2
LiF (mp-1138) <1 1 1> <1 0 0> -0.002 259.3
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.001 280.0
GaN (mp-804) <1 0 1> <1 0 0> -0.001 114.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 125.7
BN (mp-984) <1 0 0> <1 0 0> 0.003 155.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 44.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.004 249.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.004 125.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.005 161.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.006 280.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 83.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.008 249.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.009 161.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.013 125.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.014 161.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.016 207.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.017 217.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.018 117.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.018 51.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.018 278.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.022 259.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.022 88.0
Cu (mp-30) <1 0 0> <1 0 0> 0.025 51.9
C (mp-66) <1 1 0> <1 1 0> 0.026 161.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 86 86 -0 0 0
86 36 86 -0 0 0
86 86 36 -0 0 0
-0 -0 -0 42 0 0
0 0 0 0 42 -0
0 0 0 0 -0 42
Compliance Tensor Sij (10-12Pa-1)
-11.8 8.3 8.3 0 0 0
8.3 -11.8 8.3 0 0 0
8.3 8.3 -11.8 0 0 0
0 0 0 23.7 0 0
0 0 0 0 23.7 0
0 0 0 0 0 23.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
-531 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
-258 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
-5.14
Poisson's Ratio
-7.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Al
Final Energy/Atom
-3.6531 eV
Corrected Energy
-3.6531 eV
-3.6531 eV = -3.6531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • test(0-10)
  • MP user submission

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)