Final Magnetic Moment0.987 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-2.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + Mn(SbO3)2 |
Band Gap0.692 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 285.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 309.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 261.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 356.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 214.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 261.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 261.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 142.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 263.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 261.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 142.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 261.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 171.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 142.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 237.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 214.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 190.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 164.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 263.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 356.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 333.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 333.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 273.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 356.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 245.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 285.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 263.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 190.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 246.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 237.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 261.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 142.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 95.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 285.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 118.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.7 |
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 |
---|---|---|---|
V5Fe3O16 (mp-690125) | 0.3590 | 0.056 | 3 |
Ta2ZnO6 (mp-17765) | 0.4091 | 0.006 | 3 |
NiMoO4 (mp-19019) | 0.4064 | 0.010 | 3 |
CoMoO4 (mp-19435) | 0.4110 | 0.114 | 3 |
Li2MnF6 (mp-763147) | 0.3775 | 0.125 | 3 |
Li2W(OF2)2 (mp-772400) | 0.3152 | 0.000 | 4 |
InCu(WO4)2 (mp-689442) | 0.2972 | 0.037 | 4 |
LuCu(WO4)2 (mp-505162) | 0.3020 | 0.034 | 4 |
LiSbWO6 (mp-19694) | 0.2397 | 0.036 | 4 |
YCo(WO4)2 (mvc-721) | 0.3375 | 0.033 | 4 |
Pb2O3 (mp-20078) | 0.5214 | 0.009 | 2 |
V8O15 (mp-565320) | 0.5613 | 0.156 | 2 |
V9O17 (mp-565758) | 0.5473 | 0.030 | 2 |
V7O13 (mp-556332) | 0.5575 | 0.038 | 2 |
V7O13 (mp-623373) | 0.5559 | 0.038 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6966 | 0.058 | 5 |
Li4VCr(WO6)2 (mp-761696) | 0.7015 | 0.050 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.7247 | 0.018 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.7210 | 0.070 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.7184 | 0.149 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv Sb O |
Final Energy/Atom-7.1005 eV |
Corrected Energy-285.5765 eV
Uncorrected energy = -255.6165 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -285.5765 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)