material

Li3Co

ID:

mp-977165

DOI:

10.17188/1315520


Material Details

Final Magnetic Moment
0.016 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
0.367 eV

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

Energy Above Hull / Atom
0.367 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
2.46 g/cm3

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

Decomposes To
Li + Co
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 170.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.006 281.3
C (mp-48) <0 0 1> <1 0 1> 0.006 236.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.009 270.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.012 281.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 170.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 117.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.018 162.4
Mg (mp-153) <1 1 0> <1 0 0> 0.019 117.2
GaN (mp-804) <1 0 1> <1 0 1> 0.021 303.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.022 170.0
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.026 135.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.028 170.0
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.030 141.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.031 351.7
BN (mp-984) <1 0 1> <0 0 1> 0.031 218.5
C (mp-66) <1 0 0> <1 0 0> 0.033 187.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.037 70.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.043 211.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.044 162.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.044 324.9
ZnO (mp-2133) <1 0 1> <1 1 0> 0.045 324.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.049 170.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.049 121.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.049 170.0
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.052 141.9
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.054 243.6
Ni (mp-23) <1 0 0> <1 0 1> 0.055 168.8
Ge (mp-32) <1 1 1> <0 0 1> 0.055 170.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.056 315.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.056 234.4
CdS (mp-672) <1 0 1> <0 0 1> 0.056 364.2
BN (mp-984) <1 1 1> <1 0 0> 0.057 70.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.057 315.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.060 162.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.060 48.6
Si (mp-149) <1 1 0> <1 0 0> 0.061 211.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.061 211.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.061 211.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.063 97.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.063 351.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.065 211.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.065 203.0
CdS (mp-672) <1 1 1> <1 0 0> 0.066 304.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.067 162.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.070 117.2
C (mp-48) <1 1 1> <1 1 0> 0.070 243.6
Mg (mp-153) <1 0 0> <1 0 0> 0.071 117.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.073 218.5
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.074 236.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 35 -36 0 0 0
35 77 -36 -0 0 0
-36 -36 65 0 0 -0
0 -0 0 11 0 0
0 0 0 0 11 0
0 -0 -0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
18.6 -5 7.4 0 0 0
-5 18.6 7.4 0 0 0
7.4 7.4 23.5 0 0 0
0 0 0 90.6 0 0
0 0 0 0 90.6 0
0 0 0 0 0 47.4
Shear Modulus GV
26 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
2.94
Poisson's Ratio
0.01

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Co
Final Energy/Atom
-2.8422 eV
Corrected Energy
-22.7376 eV
-22.7376 eV = -22.7376 eV (uncorrected energy)

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)