material

LiCoS2

ID:

mp-752928

DOI:

10.17188/1288850


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
-1.004 eV

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

Energy Above Hull / Atom
0.082 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
3.60 g/cm3

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

Decomposes To
CoS2 + Li2S + Co3S4
Band Gap
0.000 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.000 105.4
Au (mp-81) <1 1 1> <1 0 0> 0.000 210.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.004 70.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.005 105.4
C (mp-48) <1 1 1> <1 0 1> 0.006 269.2
Ag (mp-124) <1 1 1> <1 0 0> 0.008 210.8
C (mp-48) <1 0 1> <0 0 1> 0.012 199.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.015 132.3
PbS (mp-21276) <1 1 0> <1 0 1> 0.021 153.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.024 44.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.028 319.6
KCl (mp-23193) <1 1 1> <1 0 0> 0.029 70.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.033 70.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.034 261.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.038 281.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.039 122.9
ZnO (mp-2133) <1 1 1> <0 1 0> 0.042 159.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.047 276.5
C (mp-48) <1 1 0> <1 1 0> 0.048 132.3
LaF3 (mp-905) <1 0 1> <0 1 0> 0.053 213.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.055 261.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.055 210.8
BN (mp-984) <0 0 1> <1 0 0> 0.056 70.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.057 153.6
Cu (mp-30) <1 1 0> <0 1 0> 0.060 186.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.062 169.0
AlN (mp-661) <1 1 1> <0 0 1> 0.065 169.0
Al (mp-134) <1 1 1> <0 0 1> 0.067 169.0
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.067 186.4
AlN (mp-661) <1 0 1> <1 1 0> 0.067 88.2
SiC (mp-7631) <1 0 1> <0 1 0> 0.068 239.7
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.072 327.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.083 138.3
Ni (mp-23) <1 1 1> <1 0 0> 0.084 281.1
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.088 245.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.098 276.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.099 368.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.101 308.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.107 199.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.109 169.0
GaN (mp-804) <1 1 0> <1 1 0> 0.110 88.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.110 92.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.113 186.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.116 92.2
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.123 327.5
Si (mp-149) <1 1 1> <1 0 0> 0.123 105.4
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.124 106.5
AlN (mp-661) <0 0 1> <0 0 1> 0.125 92.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.130 105.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.136 186.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 39 47 0 0 0
39 162 31 0 -1 0
47 31 180 0 -1 0
0 0 0 29 0 -1
0 -1 -1 0 20 0
0 0 0 -1 0 24
Compliance Tensor Sij (10-12Pa-1)
9.4 -1.9 -2.1 0 -0.2 0
-1.9 6.8 -0.7 0 0.2 0
-2.1 -0.7 6.2 0 0.3 0
0 0 0 33.9 0 0.8
-0.2 0.2 0.3 0 49 0
0 0 0 0.8 0 42.5
Shear Modulus GV
38 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Li_sv Co S
Final Energy/Atom
-4.9910 eV
Corrected Energy
-42.5820 eV
-42.5820 eV = -39.9282 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)