material

Li3PS4

ID:

mp-985583

DOI:

10.17188/1316703


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
-1.266 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
1.80 g/cm3

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

Decomposes To
Stable
Band Gap
2.951 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdSe (mp-2691) <1 1 0> <0 1 0> 0.000 163.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.000 163.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.001 214.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.003 214.4
PbSe (mp-2201) <1 1 0> <0 1 0> 0.003 163.8
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.007 245.7
SiC (mp-8062) <1 1 0> <0 1 0> 0.008 81.9
C (mp-66) <1 1 0> <0 1 0> 0.010 163.8
TePb (mp-19717) <1 1 0> <0 1 0> 0.010 245.7
BN (mp-984) <1 1 1> <1 0 1> 0.012 237.1
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.013 81.9
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.016 163.8
InAs (mp-20305) <1 1 0> <0 1 0> 0.020 163.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.021 192.5
C (mp-48) <1 0 1> <0 0 1> 0.021 101.1
CdTe (mp-406) <1 1 0> <0 1 0> 0.025 245.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.025 202.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.026 214.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.029 252.6
InSb (mp-20012) <1 1 0> <0 1 0> 0.030 245.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.033 202.1
Ge (mp-32) <1 1 0> <1 0 1> 0.035 237.1
Mg (mp-153) <1 1 1> <0 0 1> 0.035 151.6
C (mp-48) <1 1 1> <1 0 1> 0.036 237.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.036 151.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.039 151.6
Cu (mp-30) <1 1 0> <0 1 0> 0.048 163.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.049 151.6
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.051 96.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.054 237.1
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.057 163.8
AlN (mp-661) <1 0 1> <0 1 0> 0.063 245.7
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.069 237.1
LaF3 (mp-905) <1 1 1> <0 0 1> 0.070 101.1
Te2W (mp-22693) <1 0 0> <0 1 1> 0.072 96.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.072 237.1
BN (mp-984) <0 0 1> <0 0 1> 0.074 303.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.077 144.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.078 151.6
GaN (mp-804) <1 1 1> <0 0 1> 0.082 151.6
WS2 (mp-224) <1 1 1> <1 0 1> 0.083 237.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.085 101.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.085 151.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.089 151.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.089 151.6
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.092 163.8
AlN (mp-661) <0 0 1> <1 0 1> 0.093 118.5
C (mp-48) <1 0 0> <1 0 0> 0.094 214.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.096 151.6
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.096 151.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 16 11 0 0 -0
16 50 17 0 0 0
11 17 31 0 0 0
0 0 0 10 0 0
0 0 0 0 12 0
-0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
35.8 -8.6 -7.5 0 0 0
-8.6 27 -11.9 0 0 0
-7.5 -11.9 41.7 0 0 0
0 0 0 98.9 0 0
0 0 0 0 80.8 0
0 0 0 0 0 84.5
Shear Modulus GV
12 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Li_sv P S
Final Energy/Atom
-4.3896 eV
Corrected Energy
-151.0827 eV
-151.0827 eV = -140.4674 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)