material

AlPS4

ID:

mp-27462

DOI:

10.17188/1201684

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

Tags: Aluminium tetrathiophosphate(V)

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
-1.029 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
1.65 g/cm3

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

Decomposes To
Stable
Band Gap
2.614 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
P222 [16]
Hall
P 2 2
Point Group
222
Crystal System
orthorhombic

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]
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 261.2
Al (mp-134) <1 0 0> <0 0 1> 0.000 32.7
Cu (mp-30) <1 0 0> <0 0 1> 0.001 65.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 163.3
Al (mp-134) <1 1 0> <1 1 0> 0.001 92.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 130.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.001 163.3
Ni (mp-23) <1 1 0> <1 1 0> 0.002 278.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.003 185.3
BN (mp-984) <1 0 1> <0 0 1> 0.003 261.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 92.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.004 130.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 185.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 32.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 92.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.007 92.7
AlN (mp-661) <1 0 1> <0 0 1> 0.007 195.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.007 185.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.009 185.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.011 92.7
C (mp-48) <1 0 1> <0 0 1> 0.011 261.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.013 130.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.014 92.7
Mg (mp-153) <1 1 0> <0 0 1> 0.014 261.2
Mg (mp-153) <1 0 0> <1 1 0> 0.015 185.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.016 32.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.016 219.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.020 293.9
Ge (mp-32) <1 1 0> <1 1 0> 0.020 92.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.021 278.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.024 32.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.025 278.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.026 92.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.027 185.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.028 92.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.030 278.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.032 92.7
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.032 219.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.033 92.7
AlN (mp-661) <0 0 1> <0 0 1> 0.035 293.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.035 92.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.039 130.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.039 32.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.040 293.9
CdS (mp-672) <1 1 1> <0 0 1> 0.042 261.2
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.042 219.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 293.9
Al (mp-134) <1 1 1> <1 0 1> 0.047 219.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.047 278.0
C (mp-48) <0 0 1> <0 0 1> 0.051 261.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 1 1 0 0 0
1 4 1 0 0 0
1 1 49 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
20.5 -5.2 -0.5 0 0 0
-5.2 249.4 -4.7 0 0 0
-0.5 -4.7 20.5 0 0 0
0 0 0 1419.5 0 0
0 0 0 0 1713.7 0
0 0 0 0 0 1758
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
34.05
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00209 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00371 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00607
Piezoelectric Modulus ‖eijmax
0.00086 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
18
U Values
--
Pseudopotentials
VASP PAW: Al P S
Final Energy/Atom
-4.8640 eV
Corrected Energy
-63.6758 eV
-63.6758 eV = -58.3681 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15910

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)