material

LiCuS

ID:

mp-867689

DOI:

10.17188/1312112


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
-0.886 eV

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

Energy Above Hull / Atom
0.074 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
3.51 g/cm3

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

Decomposes To
LiCuS
Band Gap
0.793 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic
  • 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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 151.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 151.9
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.003 94.6
CdS (mp-672) <1 1 1> <1 0 1> 0.003 208.5
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.003 251.2
CdS (mp-672) <1 1 0> <1 0 1> 0.003 148.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 75.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.006 303.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.006 75.9
Mg (mp-153) <1 1 1> <1 0 0> 0.008 151.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.009 69.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.012 75.9
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.012 190.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.013 190.1
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.013 208.5
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.014 227.0
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.015 190.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.018 202.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.019 126.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.019 177.2
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.020 208.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.020 47.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.020 75.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.020 50.6
GaTe (mp-542812) <1 0 1> <0 1 1> 0.021 198.7
GaN (mp-804) <1 1 1> <1 0 0> 0.022 151.9
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.023 94.2
C (mp-48) <1 0 1> <1 0 0> 0.026 101.2
Ni (mp-23) <1 1 0> <0 0 1> 0.027 141.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.029 75.9
GaTe (mp-542812) <1 0 0> <1 0 1> 0.029 89.4
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.031 190.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.031 75.9
GaN (mp-804) <1 0 1> <0 0 1> 0.031 251.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.032 303.7
Si (mp-149) <1 0 0> <1 0 0> 0.033 151.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.033 251.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.034 151.9
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.035 152.1
Ge (mp-32) <1 0 0> <1 0 0> 0.035 101.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.035 278.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.036 266.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 75.9
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.040 190.1
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.042 59.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.042 278.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.048 151.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.051 75.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.052 202.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.052 103.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 9 7 0 0 0
9 49 12 0 0 0
7 12 132 0 0 0
0 0 0 28 0 0
0 0 0 0 17 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
38.1 -6.6 -1.5 0 0 0
-6.6 21.9 -1.6 0 0 0
-1.5 -1.6 7.8 0 0 0
0 0 0 35.6 0 0
0 0 0 0 57.9 0
0 0 0 0 0 96.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
2.24
Poisson's Ratio
0.18

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.30465 0.00000
0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000
-2.74262 -0.72221 -1.72002 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.77706 C/m2
Crystallographic Direction vmax
0.57143
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv S
Final Energy/Atom
-4.0433 eV
Corrected Energy
-25.5867 eV
-25.5867 eV = -24.2598 eV (uncorrected energy) - 1.3269 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)