material

LiVO2

ID:

mp-775331

DOI:

10.17188/1303070


Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.460 eV

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

Energy Above Hull / Atom
0.026 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
3.95 g/cm3

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

Decomposes To
LiVO2
Band Gap
0.669 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <0 0 1> 155.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 325.7
GaSb (mp-1156) <1 0 0> <1 1 0> 154.7
CsI (mp-614603) <1 0 0> <1 1 0> 309.3
CdSe (mp-2691) <1 0 0> <1 1 0> 154.7
PbSe (mp-2201) <1 0 0> <1 1 0> 154.7
TePb (mp-19717) <1 0 0> <1 1 0> 257.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 275.5
TiO2 (mp-390) <1 0 0> <0 0 1> 258.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 216.0
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 309.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 216.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 257.8
InAs (mp-20305) <1 1 0> <0 1 0> 108.0
Cu (mp-30) <1 1 1> <0 1 0> 180.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 108.0
SiC (mp-8062) <1 0 0> <1 1 0> 154.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 327.2
GaN (mp-804) <1 1 1> <0 0 1> 275.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 325.7
Au (mp-81) <1 1 1> <1 1 1> 271.7
Ag (mp-124) <1 1 1> <1 1 1> 271.7
SiC (mp-8062) <1 1 0> <0 1 0> 108.0
DyScO3 (mp-31120) <0 1 1> <0 1 1> 159.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 154.7
GdScO3 (mp-5690) <1 1 1> <1 0 1> 285.0
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 309.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 144.0
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 159.7
YVO4 (mp-19133) <1 0 1> <0 1 1> 279.4
InAs (mp-20305) <1 0 0> <1 1 0> 154.7
GdScO3 (mp-5690) <1 0 1> <0 1 1> 279.4
AlN (mp-661) <1 0 0> <1 1 1> 108.7
Ge (mp-32) <1 1 1> <0 0 1> 172.2
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 292.7
GaAs (mp-2534) <1 1 1> <0 0 1> 172.2
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 292.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 223.8
SiC (mp-11714) <1 1 1> <1 0 1> 162.8
TbScO3 (mp-31119) <0 1 1> <0 1 1> 159.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 172.2
KTaO3 (mp-3614) <1 1 1> <0 1 1> 279.4
ZrO2 (mp-2858) <0 1 0> <0 1 1> 279.4
PbS (mp-21276) <1 1 1> <0 0 1> 309.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 180.0
Al (mp-134) <1 1 1> <0 1 1> 279.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 324.1
CdSe (mp-2691) <1 1 0> <0 1 0> 108.0
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 288.1
BN (mp-984) <1 1 1> <0 1 1> 239.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 67 87 0 0 -0
67 153 90 0 0 -0
87 90 353 0 0 -0
0 0 0 111 -0 0
0 0 0 -0 100 0
-0 -0 -0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.3 -0.6 0 0 0
-1.3 8.2 -1.8 0 0 0
-0.6 -1.8 3.4 0 0 0
0 0 0 9 0 0
0 0 0 0 10 0
0 0 0 0 0 11.8
Shear Modulus GV
96 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv O
Final Energy/Atom
-6.9026 eV
Corrected Energy
-61.3938 eV
-61.3938 eV = -55.2206 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 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)