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 OrderingNM |
Formation Energy / Atom-1.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.153 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. |
Density2.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NF + H5CNO3 + PH9(NO2)2 + VHO2 + VPO4 + C |
Band Gap2.756 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 158.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 131.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 312.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 212.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 140.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 234.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 212.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 176.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 117.1 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 263.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 234.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 263.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.4 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 158.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 212.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 263.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 117.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 131.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 234.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 212.1 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 263.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 212.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 234.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 234.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 156.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 234.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 263.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 263.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 140.8 |
Au (mp-81) | <1 0 0> | <1 1 0> | 158.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 312.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 158.0 |
C (mp-48) | <1 1 0> | <0 1 1> | 131.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 131.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 234.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 117.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 158.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 234.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 117.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 312.4 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 263.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 212.1 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 158.0 |
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 |
---|---|---|---|
V2Re2O11 (mp-704848) | 0.7463 | 0.197 | 3 |
Li3V5O14 (mp-770775) | 0.7387 | 0.096 | 3 |
Li2Cr2O7 (mp-772297) | 0.7185 | 0.072 | 3 |
V3(H3O5)2 (mp-627291) | 0.5412 | 0.071 | 3 |
Al2Fe3(PO5)3 (mvc-13581) | 0.7026 | 0.171 | 4 |
LiMoAsO6 (mp-567070) | 0.7022 | 0.022 | 4 |
V3H4NO8 (mp-768097) | 0.5319 | 0.103 | 4 |
LiMo3P3O16 (mp-25083) | 0.7445 | 0.010 | 4 |
V3H4NO8 (mp-25617) | 0.6672 | 0.104 | 4 |
VPH5NO6 (mp-743872) | 0.7226 | 0.072 | 5 |
CuPH4O5F (mp-721471) | 0.6687 | 0.000 | 5 |
V3H8C2NO7 (mp-600369) | 0.6571 | 0.174 | 5 |
V3H6CNO7 (mp-600514) | 0.7152 | 0.153 | 5 |
Na2Al2Si3(HO3)4 (mp-510599) | 0.7390 | 0.565 | 5 |
MnP3H10C3NO9 (mp-743546) | 0.4459 | 0.113 | 6 |
V3P2H12C3N2O15 (mp-735553) | 0.6140 | 0.360 | 6 |
Mo12PH24C6N3O40 (mp-745080) | 0.6858 | 0.197 | 6 |
Mo12PH24C6N3O40 (mp-600535) | 0.6847 | 0.197 | 6 |
VH8C2N2O6F (mp-745044) | 0.5836 | 0.089 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P H C N O F |
Final Energy/Atom-6.1471 eV |
Corrected Energy-675.2266 eV
-675.2266 eV = -639.2974 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4560 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)