material

Li6PS5Cl

ID:

mp-985592

DOI:

10.17188/1316731


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
-1.384 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.080 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
1.64 g/cm3

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

Decomposes To
Li3PS4 + LiCl + Li2S
Band Gap
2.138 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 211.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 183.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.002 183.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.002 149.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.002 183.0
Al (mp-134) <1 0 0> <1 0 0> 0.002 211.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.003 105.7
CdS (mp-672) <0 0 1> <1 1 1> 0.004 183.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.006 183.0
InP (mp-20351) <1 1 0> <1 1 0> 0.009 149.4
InP (mp-20351) <1 1 1> <1 1 1> 0.009 183.0
Cu (mp-30) <1 1 0> <1 1 0> 0.016 149.4
Cu (mp-30) <1 0 0> <1 0 0> 0.019 105.7
Ni (mp-23) <1 0 0> <1 0 0> 0.020 211.3
Au (mp-81) <1 1 0> <1 1 0> 0.024 149.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.025 105.7
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.040 149.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.081 211.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.088 149.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.088 183.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.210 211.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 22 22 0 0 0
22 39 22 0 0 0
22 22 39 0 0 0
0 0 0 -7 0 0
0 0 0 0 -7 0
0 0 0 0 0 -7
Compliance Tensor Sij (10-12Pa-1)
42.7 -15.4 -15.4 0 0 0
-15.4 42.7 -15.4 0 0 0
-15.4 -15.4 42.7 0 0 0
0 0 0 -137.6 0 0
0 0 0 0 -137.6 0
0 0 0 0 0 -137.6
Shear Modulus GV
-1 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
-28 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
-14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
-4.83
Poisson's Ratio
0.81

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al4Cu2O7 (mp-29225) 0.6603 0.420 3
Li6PS5Br (mp-985591) 0.0141 0.051 4
Li6PS5I (mp-985582) 0.0231 0.020 4
BaYFe4O7 (mp-566408) 0.5236 0.158 4
BaInCo4O7 (mp-25737) 0.4906 0.033 4
BaAlCu4O7 (mvc-1123) 0.5855 0.154 4
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: Li_sv P S Cl
Final Energy/Atom
-4.1089 eV
Corrected Energy
-56.7334 eV
-56.7334 eV = -53.4161 eV (uncorrected energy) - 3.3173 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)