Final Magnetic Moment4.000 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-2.610 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density7.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + V2WO6 + Y2WO6 + W |
Band Gap1.652 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 208.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 183.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 260.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 122.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 161.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 336.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 208.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 122.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 76.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 169.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 192.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 282.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.3 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 288.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 152.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 91.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 56.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 312.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 275.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 336.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 336.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 161.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 56.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 260.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 312.9 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 230.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 169.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 56.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 288.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 282.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 169.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 213.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 260.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 244.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 336.1 |
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 |
---|---|---|---|
Ta2MnO6 (mp-690443) | 0.2850 | 0.011 | 3 |
Ta2MnO6 (mp-34475) | 0.2875 | 0.011 | 3 |
Ta2MnO6 (mp-763858) | 0.2741 | 0.017 | 3 |
YW3O8 (mvc-784) | 0.2455 | 0.033 | 3 |
TaFeO4 (mp-694839) | 0.2840 | 0.034 | 3 |
LiV3O5F3 (mp-764754) | 0.2591 | 0.053 | 4 |
LiFe2OF5 (mp-777210) | 0.2761 | 0.558 | 4 |
YMo(WO4)2 (mvc-742) | 0.1846 | 0.054 | 4 |
YCr(WO4)2 (mvc-807) | 0.0864 | 0.059 | 4 |
MnAl(WO4)2 (mvc-648) | 0.2530 | 0.062 | 4 |
ZnF2 (mp-7709) | 0.3873 | 0.006 | 2 |
MnF2 (mp-622966) | 0.3919 | 0.009 | 2 |
VO2 (mp-1094031) | 0.3826 | 0.018 | 2 |
MgH2 (mp-23711) | 0.3773 | 0.001 | 2 |
MnF2 (mp-556585) | 0.3912 | 0.009 | 2 |
SrLaMnRuO6 (mp-39239) | 0.6959 | 0.084 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7015 | 0.084 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv V_pv W_pv O |
Final Energy/Atom-8.0301 eV |
Corrected Energy-224.8672 eV
Uncorrected energy = -192.7232 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 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -224.8672 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)