material

Li3Co

ID:

mp-976017

DOI:

10.17188/1314934


Material Details

Final Magnetic Moment
1.165 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.336 eV

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

Energy Above Hull / Atom
0.336 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
2.35 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnO (mp-2133) <1 0 1> <0 0 1> 0.000 217.9
Al (mp-134) <1 0 0> <0 0 1> 0.000 130.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 72.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 72.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.001 209.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 14.5
GaSe (mp-1943) <1 0 1> <0 0 1> 0.001 276.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.001 206.9
Si (mp-149) <1 1 1> <1 0 0> 0.002 206.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.004 130.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.004 276.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.005 247.0
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.005 263.4
C (mp-48) <1 1 0> <1 1 0> 0.005 167.2
BN (mp-984) <1 1 0> <1 1 0> 0.005 167.2
SiC (mp-8062) <1 1 1> <1 1 0> 0.005 167.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.006 305.1
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.007 167.2
Au (mp-81) <1 1 0> <0 0 1> 0.007 319.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.007 72.6
C (mp-48) <1 0 1> <0 0 1> 0.007 217.9
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.007 263.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.009 130.8
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.009 296.4
Ag (mp-124) <1 1 0> <0 0 1> 0.009 319.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.009 130.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.010 125.4
C (mp-66) <1 0 0> <0 0 1> 0.013 116.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.013 261.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.015 83.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.015 130.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.016 209.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.016 125.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.017 83.6
Cu (mp-30) <1 0 0> <0 0 1> 0.018 116.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.019 276.1
Ni (mp-23) <1 1 1> <1 0 1> 0.020 296.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.022 174.3
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.022 263.4
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.023 309.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.023 41.8
BN (mp-984) <0 0 1> <0 0 1> 0.023 116.2
Te2W (mp-22693) <1 0 0> <0 0 1> 0.023 290.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.024 203.4
Si (mp-149) <1 1 0> <1 1 0> 0.024 41.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.025 232.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.025 145.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.025 261.5
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.026 164.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.027 87.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 13 24 -0 0 0
13 39 24 -0 0 0
24 24 34 0 0 -0
-0 -0 0 23 -0 0
0 0 0 -0 23 -0
0 0 -0 0 -0 6
Compliance Tensor Sij (10-12Pa-1)
49.5 11.3 -43.6 0 0 0
11.3 49.5 -43.6 0 0 0
-43.6 -43.6 91.9 0 0 0
0 0 0 42.6 0 0
0 0 0 0 42.6 0
0 0 0 0 0 179.7
Shear Modulus GV
14 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
3.62
Poisson's Ratio
0.31

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
-2.8731 eV
Corrected Energy
-11.4922 eV
-11.4922 eV = -11.4922 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)