Final Magnetic Moment2.000 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-2.819 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVOF |
Band Gap1.410 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.006 | 53.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.008 | 195.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.008 | 171.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.008 | 133.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.015 | 160.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.016 | 187.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.021 | 146.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.023 | 328.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.023 | 97.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.030 | 73.3 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.034 | 184.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.035 | 171.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.036 | 133.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.036 | 187.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.036 | 133.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.037 | 160.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.038 | 171.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.039 | 220.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.039 | 220.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.040 | 267.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.040 | 190.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.040 | 220.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.041 | 268.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 0.048 | 308.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.052 | 213.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.052 | 73.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.055 | 208.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.058 | 171.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.063 | 97.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.076 | 133.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.079 | 120.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.081 | 184.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.085 | 213.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.087 | 213.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.090 | 190.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.091 | 80.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.091 | 171.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.093 | 190.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.093 | 187.0 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.101 | 284.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.102 | 284.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.103 | 133.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.105 | 184.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.107 | 184.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.108 | 328.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.109 | 73.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.110 | 240.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 0.114 | 115.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.114 | 160.3 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.115 | 221.6 |
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 |
---|---|---|---|
FeOF (mp-780817) | 0.2976 | 0.649 | 3 |
TaFeO4 (mp-39933) | 0.2334 | 0.036 | 3 |
TiOF (mp-753708) | 0.2396 | 0.043 | 3 |
CrOF (mp-768039) | 0.2820 | 0.076 | 3 |
TaFeO4 (mp-694839) | 0.2398 | 0.036 | 3 |
AlCr(WO4)2 (mvc-684) | 0.3509 | 0.046 | 4 |
AlV(WO4)2 (mvc-704) | 0.3063 | 0.014 | 4 |
AlSn(WO4)2 (mvc-732) | 0.3649 | 0.109 | 4 |
AlFe(WO4)2 (mvc-836) | 0.3211 | 0.069 | 4 |
TaAl(WO4)2 (mvc-640) | 0.3210 | 0.088 | 4 |
ZnF2 (mp-7709) | 0.2900 | 0.006 | 2 |
MnF2 (mp-622966) | 0.2939 | 0.009 | 2 |
MgH2 (mp-23711) | 0.2879 | 0.001 | 2 |
MnF2 (mp-556585) | 0.2944 | 0.009 | 2 |
SnO2 (mp-12978) | 0.3210 | 0.018 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O F |
Final Energy/Atom-7.1752 eV |
Corrected Energy-95.6396 eV
-95.6396 eV = -86.1025 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)