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 OrderingAFM |
Formation Energy / Atom-2.130 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnMoO4 |
Band Gap1.405 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 338.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 147.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 124.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 172.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 115.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 207.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 207.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 221.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 266.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 118.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 150.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 165.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 144.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 192.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 144.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 207.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 331.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 221.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 289.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 289.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 124.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 270.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 188.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 344.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 221.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 266.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 192.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 118.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 192.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 256.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 270.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 199.4 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 248.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 207.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 188.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 290.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 192.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 199.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.4 |
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 |
---|---|---|---|
NbInO4 (mp-9595) | 0.2032 | 0.000 | 3 |
GeWO4 (mp-770578) | 0.1794 | 0.160 | 3 |
ScNbO4 (mp-553961) | 0.2347 | 0.000 | 3 |
CdWO4 (mp-19387) | 0.1963 | 0.000 | 3 |
ZnMoO4 (mp-1095420) | 0.2192 | 0.019 | 3 |
TmCu(WO4)2 (mp-505161) | 0.4111 | 0.035 | 4 |
LuCu(WO4)2 (mp-505162) | 0.3925 | 0.034 | 4 |
InCu(MoO4)2 (mp-618075) | 0.1615 | 0.037 | 4 |
NaIn(WO4)2 (mp-25649) | 0.3930 | 0.000 | 4 |
YAg(WO4)2 (mvc-653) | 0.3394 | 0.009 | 4 |
NbO2 (mp-821) | 0.4656 | 0.003 | 2 |
PbO2 (mp-20633) | 0.4980 | 0.006 | 2 |
NbO2 (mp-557057) | 0.4850 | 0.000 | 2 |
TaO2 (mp-510) | 0.5078 | 0.060 | 2 |
TiO2 (mp-1439) | 0.3402 | 0.032 | 2 |
NaLiV(OF)2 (mp-764851) | 0.7378 | 0.078 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Mn_pv Mo_pv O |
Final Energy/Atom-7.4260 eV |
Corrected Energy-104.3480 eV
Uncorrected energy = -89.1120 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -104.3480 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)