Final Magnetic Moment7.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.931 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Ni3Te2 + V2Ni3O8 + Li2Te2O5 + Li3VO4 |
Band Gap1.316 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 1> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 240.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 240.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 206.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 109.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 368.9 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 206.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 270.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 274.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 184.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 180.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 209.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 209.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 368.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 120.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 240.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 307.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 240.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 240.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 209.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 202.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 368.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 60.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 184.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 60.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 338.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 104.7 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 1> | 206.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 184.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 276.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 338.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 120.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 120.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 240.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 246.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 109.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 276.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 184.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 300.2 |
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(SnO2)2 (mvc-5221) | 0.4313 | 0.138 | 3 |
Ca(WO2)2 (mvc-6218) | 0.4216 | 0.532 | 3 |
Ca(WO2)2 (mvc-10243) | 0.4392 | 0.458 | 3 |
CaMn2O4 (mvc-10378) | 0.4210 | 0.628 | 3 |
Ca(WO2)2 (mvc-10486) | 0.4178 | 0.499 | 3 |
Li4Mn5Nb3O16 (mp-773388) | 0.3088 | 0.724 | 4 |
Li2V3TeO8 (mp-775432) | 0.3055 | 0.130 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.2953 | 0.057 | 4 |
Li4Fe3Sb5O16 (mp-769870) | 0.3108 | 0.046 | 4 |
Li4Ni3Sb5O16 (mp-774248) | 0.3159 | 0.081 | 4 |
Co23O32 (mp-705564) | 0.6278 | 0.093 | 2 |
Co29O40 (mp-705563) | 0.6349 | 0.062 | 2 |
Si3N4 (mp-641539) | 0.6393 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5763 | 0.208 | 2 |
Fe23O32 (mp-776135) | 0.6337 | 0.110 | 2 |
Li4Ti3V3(TeO8)2 (mp-780810) | 0.2141 | 0.064 | 5 |
Li4V3Co3(TeO8)2 (mp-771757) | 0.0800 | 0.296 | 5 |
Li4Ti3Fe3(TeO8)2 (mp-762517) | 0.2259 | 0.193 | 5 |
Li4V3Fe3(TeO8)2 (mp-767773) | 0.2187 | 0.051 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.1970 | 0.118 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv Te O |
Final Energy/Atom-6.0351 eV |
Corrected Energy-192.6977 eV
Uncorrected energy = -168.9827 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -192.6977 eV
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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)