material

AlSb

ID:

mp-1018100

DOI:

10.17188/1350170


Material Details

Final Magnetic Moment
0.003 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
-0.155 eV

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

Energy Above Hull / Atom
0.008 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
AlSb
Band Gap
0.914 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 67.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 67.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 67.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 67.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.002 286.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.002 318.6
GaSe (mp-1943) <1 0 1> <1 1 0> 0.003 275.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 67.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.008 50.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.008 275.2
Cu (mp-30) <1 1 0> <1 0 0> 0.012 222.4
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.016 251.5
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.023 251.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.035 218.0
GaN (mp-804) <0 0 1> <0 0 1> 0.035 117.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.035 287.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.041 286.0
AlN (mp-661) <0 0 1> <1 0 1> 0.044 179.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.055 251.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.057 286.0
CdS (mp-672) <0 0 1> <0 0 1> 0.057 201.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.059 251.5
C (mp-66) <1 1 1> <0 0 1> 0.059 67.1
TiO2 (mp-390) <0 0 1> <1 1 1> 0.064 57.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.069 179.6
InP (mp-20351) <1 1 0> <1 0 1> 0.071 251.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.073 67.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.077 251.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.077 158.9
AlN (mp-661) <1 0 1> <1 0 0> 0.080 158.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.086 67.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.090 190.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.095 190.6
Cu (mp-30) <1 1 1> <0 0 1> 0.101 67.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.102 67.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.102 268.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.105 286.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.105 222.4
BN (mp-984) <1 0 0> <0 0 1> 0.106 134.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.108 158.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.114 143.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.114 95.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.114 275.2
LaF3 (mp-905) <0 0 1> <1 1 0> 0.114 275.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.117 318.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.121 268.3
InP (mp-20351) <1 0 0> <1 1 1> 0.122 287.6
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.126 287.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.128 117.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.132 251.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 32 23 0 0 0
32 91 23 0 0 0
23 23 104 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
13 -4.1 -2 0 0 0
-4.1 13 -2 0 0 0
-2 -2 10.5 0 0 0
0 0 0 43.5 0 0
0 0 0 0 43.5 0
0 0 0 0 0 34.2
Shear Modulus GV
29 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Al Sb
Final Energy/Atom
-4.0915 eV
Corrected Energy
-16.3662 eV
-16.3662 eV = -16.3662 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)