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-2.480 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + CoO |
Band Gap2.240 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 266.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 324.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 259.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 324.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 166.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 342.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 296.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 222.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 262.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 314.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 148.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 342.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 296.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 52.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 262.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 259.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 262.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 296.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 190.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 262.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 324.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 64.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 324.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 190.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 324.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 342.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 324.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 266.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 262.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 304.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 262.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 262.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 194.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 152.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(NiO2)2 (mvc-12183) | 0.3604 | 0.007 | 3 |
Mg(NiO2)2 (mvc-12383) | 0.3585 | 0.005 | 3 |
Ca(NiO2)2 (mvc-12187) | 0.3267 | 0.054 | 3 |
Li2TeO4 (mp-13843) | 0.3091 | 0.000 | 3 |
Ca(NiO2)2 (mvc-15332) | 0.3132 | 0.099 | 3 |
LiNbZnO4 (mp-6146) | 0.0439 | 0.003 | 4 |
LiCuTeO4 (mp-755347) | 0.2343 | 0.069 | 4 |
LiNbZnO4 (mp-18037) | 0.0391 | 0.003 | 4 |
LiMnNbO4 (mp-772258) | 0.1166 | 0.000 | 4 |
LiNbFeO4 (mp-771803) | 0.1483 | 0.232 | 4 |
Mn3O4 (mp-715513) | 0.3995 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.3912 | 0.000 | 2 |
Co3O4 (mp-559191) | 0.5397 | 0.046 | 2 |
Mn3O4 (mp-18759) | 0.3906 | 0.000 | 2 |
FeO2 (mp-1097003) | 0.5348 | 1.147 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.4334 | 0.016 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.4425 | 0.264 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.4350 | 0.032 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.4391 | 0.088 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.4277 | 0.263 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7261 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7295 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7290 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7227 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.7275 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Co O |
Final Energy/Atom-7.3700 eV |
Corrected Energy-225.0936 eV
-225.0936 eV = -206.3609 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)
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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)