material

AlSiTe3

ID:

mp-31220

DOI:

10.17188/1205516

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Aluminium silicon telluride (1/1/3)

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
-0.268 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
4.57 g/cm3

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

Decomposes To
Stable
Band Gap
1.250 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 165.5
BN (mp-984) <1 0 0> <1 0 0> 0.001 212.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.001 212.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 289.7
Cu (mp-30) <1 1 0> <1 1 1> 0.007 201.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 124.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 124.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.009 212.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.010 159.4
PbS (mp-21276) <1 1 0> <1 1 1> 0.013 100.9
CdS (mp-672) <0 0 1> <0 0 1> 0.013 289.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.018 212.5
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.020 331.1
InP (mp-20351) <1 1 0> <1 1 1> 0.021 100.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.023 165.5
C (mp-66) <1 1 1> <0 0 1> 0.024 289.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.025 212.5
GaSe (mp-1943) <1 0 1> <1 1 0> 0.025 276.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.028 124.2
AlN (mp-661) <1 0 0> <1 0 0> 0.028 265.6
Mg (mp-153) <0 0 1> <0 0 1> 0.030 165.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.030 318.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.033 289.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.033 289.7
MgO (mp-1265) <1 1 0> <1 1 1> 0.039 100.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.041 165.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.044 289.7
BN (mp-984) <1 1 0> <1 0 0> 0.044 265.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.045 159.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.053 276.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.064 124.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.073 265.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.074 165.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.075 212.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.075 165.5
C (mp-66) <1 1 0> <1 1 1> 0.086 201.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.097 212.5
CdS (mp-672) <1 0 0> <1 0 0> 0.100 265.6
Si (mp-149) <1 1 0> <1 0 0> 0.101 212.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.102 212.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.103 184.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.105 212.5
C (mp-48) <1 1 0> <1 0 0> 0.106 265.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.118 265.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.121 106.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.124 265.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.130 265.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.132 124.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.139 265.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.145 212.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 23 1 0 -0 0
23 83 1 0 0 0
1 1 6 0 0 0
0 0 0 1 0 0
-0 0 0 0 1 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
13.1 -3.5 -2.1 0 1.9 0
-3.5 13.1 -2.1 0 -1.9 0
-2.1 -2.1 164 0 0 0
0 0 0 769.5 0 -3.7
1.9 -1.9 0 0 769.5 0
0 0 0 -3.7 0 33.2
Shear Modulus GV
16 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
28.29
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Al Si Te
Final Energy/Atom
-3.9879 eV
Corrected Energy
-39.8794 eV
-39.8794 eV = -39.8794 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75001

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)