material

LiCuS

ID:

mp-753605

DOI:

10.17188/1289070


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
-0.941 eV

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

Energy Above Hull / Atom
0.025 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
3.22 g/cm3

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

Decomposes To
Li3CuS2 + Cu7S4 + Cu
Band Gap
0.922 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

Electronic Structure

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]
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.000 257.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.001 149.5
C (mp-48) <0 0 1> <0 0 1> 0.003 126.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 228.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.004 214.3
WS2 (mp-224) <1 1 1> <1 1 0> 0.004 237.3
GaSb (mp-1156) <1 0 0> <0 1 1> 0.006 193.0
CdSe (mp-2691) <1 0 0> <0 1 1> 0.007 193.0
PbSe (mp-2201) <1 0 0> <0 1 1> 0.008 193.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.009 257.2
GaP (mp-2490) <1 0 0> <0 1 1> 0.009 241.2
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.010 164.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.011 237.3
C (mp-48) <1 0 1> <0 1 1> 0.015 241.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.017 279.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.018 99.6
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.018 241.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.018 96.5
Au (mp-81) <1 1 1> <0 0 1> 0.018 152.3
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.018 193.0
Ni (mp-23) <1 1 1> <0 0 1> 0.020 126.9
C (mp-48) <1 0 0> <0 0 1> 0.020 76.2
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.022 322.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.025 355.4
Si (mp-149) <1 0 0> <0 1 1> 0.025 241.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.026 279.2
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.027 241.2
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.028 322.7
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.028 193.0
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.028 322.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.029 300.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.030 228.5
InAs (mp-20305) <1 0 0> <0 1 1> 0.033 193.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.036 237.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.036 214.3
CdS (mp-672) <1 0 1> <1 0 0> 0.036 128.6
GaSe (mp-1943) <0 0 1> <1 1 0> 0.037 237.3
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.039 328.2
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.040 241.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.040 178.0
Ag (mp-124) <1 1 1> <0 0 1> 0.041 152.3
Mg (mp-153) <1 0 1> <0 1 0> 0.041 287.2
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.042 164.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.043 279.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.045 178.0
GaN (mp-804) <1 0 0> <1 0 1> 0.045 49.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.046 149.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.047 42.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.049 257.2
Mg (mp-153) <1 1 0> <1 0 0> 0.051 85.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 16 18 0 0 0
16 43 12 0 0 0
18 12 77 0 0 0
0 0 0 13 0 0
0 0 0 0 23 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
45.1 -14.8 -7.8 0 0 0
-14.8 29.5 -1.4 0 0 0
-7.8 -1.4 14.9 0 0 0
0 0 0 78.9 0 0
0 0 0 0 42.8 0
0 0 0 0 0 62.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pb2OF2 (mp-27355) 0.6562 0.000 3
LaBiO3 (mp-755003) 0.6856 0.040 3
Sn2OF2 (mp-753683) 0.6695 0.044 3
KCuS (mp-28270) 0.7056 0.000 3
FeOF (mp-765125) 0.6937 0.077 3
FeS2 (mp-615366) 0.7142 0.428 2
CeSe2 (mp-1080314) 0.6804 0.249 2
FeS2 (mp-850035) 0.7206 0.428 2
SrMg2 (mp-1094301) 0.6811 0.721 2
FeS2 (mp-850009) 0.7205 0.401 2
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 Cu_pv S
Final Energy/Atom
-4.0980 eV
Corrected Energy
-51.8296 eV
-51.8296 eV = -49.1758 eV (uncorrected energy) - 2.6538 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)