material

LiCuS

ID:

mp-753508

DOI:

10.17188/1289044


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
-0.910 eV

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

Energy Above Hull / Atom
0.050 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
3.48 g/cm3

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

Decomposes To
LiCuS
Band Gap
0.702 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

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]
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.000 253.7
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.001 198.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.001 78.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.002 198.3
InAs (mp-20305) <1 1 1> <1 0 0> 0.002 198.3
C (mp-66) <1 1 1> <1 0 0> 0.003 198.3
CdS (mp-672) <0 0 1> <1 0 0> 0.003 198.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.003 231.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.004 130.2
GaSe (mp-1943) <1 1 0> <0 0 1> 0.007 234.4
BN (mp-984) <1 0 0> <1 1 0> 0.007 57.8
Al (mp-134) <1 1 1> <1 0 0> 0.008 198.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.008 198.3
C (mp-48) <1 1 1> <0 1 0> 0.009 238.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.009 148.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.012 234.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.013 312.5
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.017 208.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.018 130.2
AlN (mp-661) <1 0 1> <1 0 0> 0.019 198.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.020 57.8
GaSe (mp-1943) <1 1 1> <0 0 1> 0.020 234.4
Ni (mp-23) <1 0 0> <0 1 1> 0.020 197.7
Ni (mp-23) <1 1 0> <1 1 1> 0.022 190.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.022 198.3
CdSe (mp-2691) <1 1 1> <1 0 0> 0.023 198.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.023 198.3
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.025 197.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.025 156.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.026 156.3
C (mp-48) <0 0 1> <1 0 0> 0.026 148.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.026 182.3
BN (mp-984) <1 1 0> <1 0 0> 0.029 99.1
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.032 253.7
GaSe (mp-1943) <1 0 0> <0 1 0> 0.032 267.9
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.032 297.6
GaSb (mp-1156) <1 1 1> <1 0 0> 0.034 198.3
Mg (mp-153) <1 0 0> <0 1 0> 0.036 148.8
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.037 253.7
Mg (mp-153) <1 0 1> <0 0 1> 0.037 208.3
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.037 231.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.038 148.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.038 198.3
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.042 317.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.049 253.7
Cu (mp-30) <1 1 0> <0 0 1> 0.050 312.5
PbSe (mp-2201) <1 1 1> <1 0 0> 0.050 198.3
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.051 276.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.054 99.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.054 312.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 46 40 0 0 0
46 33 20 0 0 0
40 20 142 0 0 0
0 0 0 16 0 0
0 0 0 0 32 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
70.3 -95.8 -6 0 0 0
-95.8 164.3 3.4 0 0 0
-6 3.4 8.3 0 0 0
0 0 0 60.9 0 0
0 0 0 0 30.8 0
0 0 0 0 0 92
Shear Modulus GV
22 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
10.36
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv S
Final Energy/Atom
-4.0677 eV
Corrected Energy
-51.4660 eV
-51.4660 eV = -48.8121 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)