Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.509 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + V2N + VN |
Band Gap0.000 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 214.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 95.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 325.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 269.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 191.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 272.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 326.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 214.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 346.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 163.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 269.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 171.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 214.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 269.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 343.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 153.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 300.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 363.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 288.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 257.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 214.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 108.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 217.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 214.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 248.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.0 |
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 |
---|---|---|---|
NaSbSe2 (mp-33333) | 0.1269 | 0.031 | 3 |
InAgSe2 (mp-686712) | 0.0650 | 0.112 | 3 |
Li2Ni5O7 (mp-767264) | 0.1179 | 0.273 | 3 |
LiInSe2 (mp-34489) | 0.1057 | 0.115 | 3 |
Li2BiO3 (mp-769002) | 0.1211 | 0.033 | 3 |
Li2VO2F (mp-780295) | 0.1427 | 0.050 | 4 |
Li3NbV2O6 (mp-773262) | 0.1281 | 0.091 | 4 |
Li2NiSnO4 (mp-763044) | 0.1339 | 0.012 | 4 |
YHfMg14O16 (mp-1035801) | 0.1410 | 0.207 | 4 |
LiTe3 (mp-27466) | 0.2580 | 0.009 | 2 |
AgBr (mp-570301) | 0.2540 | 0.042 | 2 |
CdTe (mp-1066480) | 0.2858 | 0.181 | 2 |
SrN (mp-1078609) | 0.2365 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2068 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6752 | 0.139 | 5 |
Hg (mp-982872) | 0.3367 | 0.020 | 1 |
Sb (mp-632286) | 0.3870 | 0.059 | 1 |
Se (mp-7755) | 0.3886 | 0.181 | 1 |
Te (mp-10654) | 0.3642 | 0.047 | 1 |
Te (mp-105) | 0.2540 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv N O |
Final Energy/Atom-8.0201 eV |
Corrected Energy-72.2936 eV
-72.2936 eV = -64.1610 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 1.4046 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)