material

AlSiTe3

ID:

mp-31220

DOI:

10.17188/1205516

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

Tags: Aluminium silicon telluride (1/1/3) High pressure experimental phase

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
-0.268 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrSiTe3 (mp-3779) 0.2209 0.000 3
FePSe3 (mp-1079770) 0.2604 0.158 3
VPS3 (mp-1078971) 0.2734 0.108 3
MnPSe3 (mp-8695) 0.3141 0.000 3
NiPS3 (mp-676040) 0.3216 0.067 3
InCu(PSe3)2 (mp-22449) 0.3720 0.018 4
LiNi(PS3)2 (mp-557500) 0.5172 0.037 4
ErAg(PSe3)2 (mp-13384) 0.5319 0.000 4
TmAg(PSe3)2 (mp-13385) 0.5286 0.000 4
InAg(PSe3)2 (mp-20902) 0.4848 0.000 4
IrS2 (mp-2833) 0.6188 0.000 2
Te2Ir (mp-569388) 0.6398 0.004 2
Mn21O40 (mp-767941) 0.6387 0.055 2
IrSe2 (mp-1361) 0.6260 0.000 2
Rh3Se8 (mp-32861) 0.5994 0.004 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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 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
Submitted by
User remarks:
  • Aluminium silicon telluride (1/1/3)
  • High pressure experimental phase

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)