Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 eVThe 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 + Li3VO4 + V2Co2O7 + Li2V3CoO8 |
Band Gap1.473 eVIn 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. |
Hermann MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 246.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 286.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 345.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 345.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 139.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 279.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 322.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 286.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 345.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 246.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 178.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 279.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 235.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 296.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 304.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.4 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 61.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 357.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 286.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 279.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 345.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 345.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 243.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 246.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 182.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 304.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 178.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 246.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 246.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 143.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 296.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 209.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 139.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00753 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00753 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00753 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.10 | 0.00 | 0.00 |
0.00 | 6.10 | 0.00 |
0.00 | 0.00 | 6.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.52 | 0.00 | 0.00 |
0.00 | 16.52 | 0.00 |
0.00 | 0.00 | 28.53 |
Polycrystalline dielectric constant
εpoly∞
6.36
|
Polycrystalline dielectric constant
εpoly
20.52
|
Refractive Index n2.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2SiO4 (mp-673808) | 0.3473 | 0.154 | 3 |
TiMn2O4 (mp-554528) | 0.3311 | 0.000 | 3 |
Li2TeO4 (mp-13843) | 0.3334 | 0.000 | 3 |
TiMn2O4 (mp-610652) | 0.3301 | 0.000 | 3 |
Ca(NiO2)2 (mvc-12096) | 0.3105 | 0.084 | 3 |
LiNbZnO4 (mp-6146) | 0.2698 | 0.003 | 4 |
LiMnVO4 (mp-774424) | 0.1423 | 0.061 | 4 |
LiNbZnO4 (mp-18037) | 0.2665 | 0.003 | 4 |
LiNbCoO4 (mp-777452) | 0.2470 | 0.000 | 4 |
LiMnNbO4 (mp-772258) | 0.2558 | 0.000 | 4 |
Mn3O4 (mp-715513) | 0.5146 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.5066 | 0.000 | 2 |
Co3O4 (mp-559191) | 0.5001 | 0.010 | 2 |
Mn3O4 (mp-18759) | 0.5035 | 0.000 | 2 |
Co3O4 (mp-18748) | 0.5068 | 0.010 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.4026 | 0.020 | 5 |
Li4Co3Ni3(WO8)2 (mp-764321) | 0.3962 | 0.061 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.4232 | 0.892 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.4046 | 0.032 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.4043 | 0.263 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6052 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6063 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6074 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6009 | 0.661 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.6063 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Co O |
Final Energy/Atom-6.6423 eV |
Corrected Energy-211.4439 eV
-211.4439 eV = -185.9832 eV (uncorrected energy) - 14.2240 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
|
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)