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
NM
Formation Energy / Atom
-1.381 eV

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

Energy Above Hull / Atom
0.086 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
2.139 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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)
40 22 22 0 0 0
22 40 22 0 0 0
22 22 40 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)
40.3 -14.2 -14.2 0 0 0
-14.2 40.3 -14.2 0 0 0
-14.2 -14.2 40.3 0 0 0
0 0 0 -151.9 0 0
0 0 0 0 -151.9 0
0 0 0 0 0 -151.9
Shear Modulus GV
-0 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
-21 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
-11 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
-4.93
Poisson's Ratio
0.72

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.12123 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.12123 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.12123
Piezoelectric Modulus ‖eijmax
0.12123 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.53 0.00 0.00
0.00 3.53 0.00
0.00 0.00 3.53
Dielectric Tensor εij (total)
4.78 0.00 0.00
0.00 4.78 0.00
0.00 0.00 4.78
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.53
Polycrystalline dielectric constant εpoly
(total)
4.78
Refractive Index n
1.88
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al4Cu2O7 (mp-29225) 0.6603 0.417 3
Li6PS5Br (mp-985591) 0.0141 0.054 4
Li6PS5I (mp-985582) 0.0231 0.023 4
BaYFe4O7 (mp-566408) 0.5236 0.202 4
BaInCo4O7 (mp-25737) 0.4906 0.268 4
BaAlCu4O7 (mvc-1123) 0.5855 0.159 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
-4.1110 eV
Corrected Energy
-56.7604 eV
-56.7604 eV = -53.4431 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)