Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density6.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgWO4 + MoO2 + MgO + W |
Band Gap1.845 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 332.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 215.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 166.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 253.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 166.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 41.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 208.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 177.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 124.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 166.1 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 338.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 249.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 143.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 166.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 253.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 202.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 166.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 287.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 202.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 319.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 253.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 126.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 152.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 152.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 166.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 166.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 145.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 208.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 249.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 152.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 126.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 253.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 215.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 208.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 166.1 |
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 |
---|---|---|---|
MgWO3 (mvc-5026) | 0.1928 | 0.185 | 3 |
Li3MnF6 (mp-764288) | 0.2124 | 0.188 | 3 |
MgMoO3 (mvc-15644) | 0.2015 | 0.060 | 3 |
CoSnO3 (mp-765815) | 0.2121 | 0.071 | 3 |
HfFeO3 (mp-769675) | 0.2197 | 0.063 | 3 |
Zn2SnIrO6 (mvc-5623) | 0.1967 | 0.151 | 4 |
VZn2WO6 (mvc-5045) | 0.1941 | 0.072 | 4 |
Zn2NiWO6 (mvc-5021) | 0.1887 | 0.084 | 4 |
TiZn2WO6 (mvc-5017) | 0.1999 | 0.090 | 4 |
Mg2TaWO6 (mvc-4982) | 0.1598 | 0.143 | 4 |
V3O5 (mp-714911) | 0.5660 | 0.003 | 2 |
Te2Ir (mp-569388) | 0.5668 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5489 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.5699 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.5744 | 0.005 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.4775 | 0.051 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4925 | 0.048 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.4873 | 0.035 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.4901 | 0.076 | 5 |
LaZnCrSnO6 (mvc-9868) | 0.4983 | 0.166 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Mo_pv W_pv O |
Final Energy/Atom-6.8686 eV |
Corrected Energy-161.5641 eV
-161.5641 eV = -137.3726 eV (uncorrected energy) - 15.7640 eV (MP Advanced Correction) - 8.4275 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)