material

AlSb

ID:

mp-2624

DOI:

10.17188/1201130


Tags: Aluminium antimonide Aluminium antimonide (1/1) Aluminum antimonide

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
Unknown
Formation Energy / Atom
-0.164 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
1.227 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 201.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 201.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 219.8
BN (mp-984) <0 0 1> <1 1 1> 0.002 201.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 38.9
Ag (mp-124) <1 0 0> <1 0 0> 0.003 155.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 55.0
PbSe (mp-2201) <1 1 1> <1 1 1> 0.003 67.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 194.3
Ag (mp-124) <1 1 0> <1 1 0> 0.003 219.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 155.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.005 67.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 67.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 310.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 38.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.013 55.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.013 67.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.014 349.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.022 349.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.023 310.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.024 38.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.026 55.0
AlN (mp-661) <0 0 1> <1 0 0> 0.026 272.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.026 67.3
Au (mp-81) <1 0 0> <1 0 0> 0.030 155.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.030 116.6
Au (mp-81) <1 1 0> <1 1 0> 0.032 219.8
Au (mp-81) <1 1 1> <1 1 1> 0.032 269.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.033 164.9
Cu (mp-30) <1 0 0> <1 1 0> 0.034 274.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.046 310.9
Cu (mp-30) <1 1 0> <1 1 0> 0.053 55.0
Cu (mp-30) <1 1 1> <1 1 1> 0.054 67.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.059 310.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.060 310.9
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.066 201.9
Mg (mp-153) <0 0 1> <1 1 1> 0.067 269.2
GaN (mp-804) <0 0 1> <1 0 0> 0.072 310.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.079 269.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.082 329.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.086 274.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.088 38.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.091 164.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.094 55.0
Ni (mp-23) <1 0 0> <1 0 0> 0.096 194.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.101 349.7
CdS (mp-672) <0 0 1> <1 1 1> 0.104 201.9
C (mp-66) <1 1 0> <1 1 0> 0.104 55.0
C (mp-66) <1 1 1> <1 1 1> 0.107 67.3
Te2W (mp-22693) <0 1 0> <1 1 1> 0.109 269.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 35 35 0 0 0
35 78 35 0 0 0
35 35 78 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
17.7 -5.5 -5.5 0 0 0
-5.5 17.7 -5.5 0 0 0
-5.5 -5.5 17.7 0 0 0
0 0 0 27.3 0 0
0 0 0 0 27.3 0
0 0 0 0 0 27.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.09824 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.09824 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09824
Piezoelectric Modulus ‖eijmax
0.05672 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Sb
Final Energy/Atom
-4.0997 eV
Corrected Energy
-8.1994 eV
-8.1994 eV = -8.1994 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24804
  • 44325
  • 609287
  • 609288
  • 609290
  • 52651
  • 44978
  • 58160
  • 151218

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)