material

Al2S3

ID:

mp-2654

DOI:

10.17188/1201189


Tags: Aluminium sulfide - HT Aluminium sulfide - alpha

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
-1.458 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
2.29 g/cm3

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

Decomposes To
Stable
Band Gap
2.817 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
P61 [169]
Hall
P 61
Point Group
6
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%)

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]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 264.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 264.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 37.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 340.6
Al (mp-134) <1 1 1> <0 0 1> 0.005 113.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.005 197.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.006 197.9
Mg (mp-153) <0 0 1> <0 0 1> 0.007 113.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 302.7
AlN (mp-661) <0 0 1> <0 0 1> 0.015 264.9
Ge (mp-32) <1 0 0> <1 1 0> 0.017 197.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.017 113.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.018 302.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.020 189.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.020 151.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.022 264.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.022 113.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.022 37.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.023 113.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.024 227.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.025 264.9
BN (mp-984) <0 0 1> <0 0 1> 0.031 37.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.031 189.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.033 264.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.042 37.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 37.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.044 264.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.046 302.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.047 189.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.048 264.9
Ni (mp-23) <1 1 1> <0 0 1> 0.049 151.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.049 189.2
Ge (mp-32) <1 1 0> <0 0 1> 0.058 189.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.059 302.7
Al (mp-134) <1 0 0> <0 0 1> 0.063 264.9
AlN (mp-661) <1 0 1> <0 0 1> 0.064 264.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.075 302.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.075 113.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.077 189.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.083 113.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.084 264.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.085 302.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.090 228.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.091 151.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.093 189.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.094 264.9
BN (mp-984) <1 1 0> <0 0 1> 0.102 264.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.119 264.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.121 151.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.121 189.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 19 22 0 0 0
19 52 22 0 0 0
22 22 69 -0 -0 0
0 -0 -0 29 0 0
0 0 -0 0 29 0
0 0 0 -0 0 17
Compliance Tensor Sij (10-12Pa-1)
23.7 -6.3 -5.5 0 0 0
-6.3 23.7 -5.5 0 0 0
-5.5 -5.5 18 0 0 0
0 0 0 34.5 0 0
0 0 0 0 34.5 0
0 0 0 0 0 60
Shear Modulus GV
22 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Al S
Final Energy/Atom
-5.0359 eV
Corrected Energy
-163.0200 eV
-163.0200 eV = -151.0777 eV (uncorrected energy) - 11.9423 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73220
  • 73221
  • 300213
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)