material

LiCoS2

ID:

mp-753946

DOI:

10.17188/1289190


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
-1.009 eV

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

Energy Above Hull / Atom
0.003 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
3.75 g/cm3

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

Decomposes To
CoS2 + Co3S4 + Li2S
Band Gap
0.671 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 121.7
CdTe (mp-406) <1 0 0> <1 1 1> 0.000 175.6
BN (mp-984) <0 0 1> <0 0 1> 0.000 71.0
InSb (mp-20012) <1 0 0> <1 1 1> 0.002 175.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 71.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 131.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 192.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.003 71.0
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.005 175.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 97.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.007 291.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 97.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.009 168.2
Ni (mp-23) <1 1 1> <0 0 1> 0.012 192.7
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.013 281.0
Al (mp-134) <1 1 1> <1 1 0> 0.024 168.2
Al (mp-134) <1 0 0> <1 0 0> 0.024 97.1
GaN (mp-804) <1 0 1> <1 1 0> 0.024 134.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.026 233.0
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.027 241.0
Au (mp-81) <1 0 0> <0 0 1> 0.028 192.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.030 71.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.032 131.9
Te2W (mp-22693) <1 0 0> <1 0 1> 0.041 197.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.046 155.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.046 194.2
InP (mp-20351) <1 1 0> <1 1 0> 0.046 100.9
Au (mp-81) <1 1 1> <0 0 1> 0.050 30.4
AlN (mp-661) <1 1 1> <0 0 1> 0.055 172.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.055 155.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.058 97.1
CdS (mp-672) <1 1 0> <1 0 1> 0.061 197.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.063 201.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.070 155.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.075 87.6
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.076 284.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.077 174.7
AlN (mp-661) <1 1 0> <0 0 1> 0.078 273.9
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.083 175.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.083 109.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.087 97.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.090 310.7
C (mp-66) <1 1 0> <1 1 0> 0.091 201.8
CdS (mp-672) <1 0 0> <1 0 1> 0.093 87.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.105 155.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.106 71.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.108 87.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.110 213.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.110 58.2
Ag (mp-124) <1 1 1> <0 0 1> 0.117 30.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 54 36 -4 0 0
54 185 36 4 0 0
36 36 93 0 0 0
-4 4 0 35 0 0
0 0 0 0 35 -4
0 0 0 0 -4 66
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.5 -1.8 0.8 0 0
-1.5 6.2 -1.8 -0.8 0 0
-1.8 -1.8 12.1 0 0 0
0.8 -0.8 0 28.9 0 0
0 0 0 0 28.9 1.7
0 0 0 0 1.7 15.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.24

Piezoelectricity

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
20.02 -0.02 0.05
-0.02 20.08 0.03
0.05 0.03 11.58
Dielectric Tensor εij (total)
23.32 -0.02 0.06
-0.02 23.38 0.04
0.06 0.04 17.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
17.23
Polycrystalline dielectric constant εpoly
(total)
21.27
Refractive Index n
4.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeS2 (mp-756094) 0.1863 0.110 3
CoMoP2 (mp-1025557) 0.3488 0.000 3
LiNiS2 (mp-754727) 0.2301 0.091 3
NiMoP2 (mp-10208) 0.3436 0.000 3
NiP2W (mp-1086669) 0.3652 0.000 3
Li8Cr(FeO4)3 (mp-767681) 0.6492 1.035 4
Li8TiMn3O12 (mp-767679) 0.6466 0.088 4
Li8Cr3SbO12 (mp-767231) 0.6184 0.088 4
Li8MnCr3O12 (mp-766919) 0.6363 0.112 4
Li8Mn3CrO12 (mp-765119) 0.6398 0.107 4
CrAs (mp-20717) 0.5763 0.000 2
FeS (mp-849057) 0.5244 0.270 2
FeO (mp-756436) 0.5803 0.116 2
VS (mp-1868) 0.5091 0.063 2
TiSe (mp-571651) 0.5767 0.013 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 Co S
Final Energy/Atom
-5.0798 eV
Corrected Energy
-21.3251 eV
Uncorrected energy = -20.3191 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -21.3251 eV

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)