Final Magnetic Moment1.000 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-2.960 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Li2VF6 |
Band Gap2.113 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 MauguinP41 [76] |
HallP 4w |
Point Group4 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 293.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 125.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 251.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 162.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 289.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 144.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 289.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 330.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 306.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 255.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 204.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 314.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 330.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 144.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 162.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 243.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 183.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 293.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 314.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 183.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 183.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 188.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 314.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 183.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 183.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 51.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 110.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 144.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 306.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 183.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 255.7 |
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 |
---|---|---|---|
Ge2MoO6 (mvc-8370) | 0.4206 | 0.125 | 3 |
Ge2WO6 (mvc-8410) | 0.3985 | 0.178 | 3 |
Mn(GeO3)2 (mvc-8473) | 0.3691 | 0.083 | 3 |
Fe(GeO3)2 (mvc-8638) | 0.3716 | 0.434 | 3 |
Cr(GeO3)2 (mvc-8359) | 0.3598 | 0.102 | 3 |
TiV4CoO12 (mp-771535) | 0.5452 | 0.084 | 4 |
V4CoNiO12 (mp-775042) | 0.5436 | 0.000 | 4 |
LiV(OF)2 (mp-765509) | 0.4692 | 0.075 | 4 |
LiMoAsO6 (mp-569027) | 0.4964 | 0.033 | 4 |
ZnGe2WO6 (mvc-8407) | 0.5453 | 0.148 | 4 |
FeO2 (mvc-11999) | 0.5944 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6500 | 0.166 | 2 |
CoO2 (mvc-6933) | 0.6534 | 0.254 | 2 |
VO2 (mvc-6918) | 0.6250 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5758 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.6521 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.6678 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.6539 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.6480 | 0.300 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.6627 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-5.9299 eV |
Corrected Energy-151.8543 eV
-151.8543 eV = -142.3171 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)