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-2.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVH6(OF)3 + Li3VF6 |
Band Gap2.518 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group1 |
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 0 1> | 301.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 286.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 245.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 199.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 286.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 267.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 222.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 248.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 296.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 222.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 248.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 267.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 223.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 248.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 120.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 163.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 81.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 286.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 181.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 301.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 149.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 348.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 99.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 348.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 348.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 348.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 245.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 296.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 298.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 81.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 223.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 163.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 163.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 348.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 298.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 99.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 348.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 348.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 99.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 348.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 301.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.1 |
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 |
---|---|---|---|
Mn6O5F7 (mp-764108) | 0.6508 | 0.060 | 3 |
NiSeO3 (mp-643029) | 0.6716 | 0.066 | 3 |
Li2Mn2F7 (mp-763794) | 0.6820 | 0.054 | 3 |
Mn3Se3O10 (mp-505203) | 0.6652 | 0.000 | 3 |
Nb2Ge2O7 (mp-754857) | 0.6125 | 0.096 | 3 |
MnNb2ZnO8 (mvc-15048) | 0.6535 | 0.082 | 4 |
Mn3H2Se3O10 (mp-25764) | 0.6472 | 0.000 | 4 |
YFe(WO4)2 (mvc-620) | 0.6395 | 0.062 | 4 |
ZnH12(SO6)2 (mp-24345) | 0.6213 | 0.024 | 4 |
Ag2Hg2(TeO4)3 (mp-553949) | 0.6583 | 0.000 | 4 |
Li2VH2OF5 (mp-861531) | 0.5048 | 0.068 | 5 |
Na2MgH4(SO4)2 (mp-722860) | 0.7000 | 0.029 | 5 |
ZnInH14O7F5 (mp-729903) | 0.7151 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv H O F |
Final Energy/Atom-5.3114 eV |
Corrected Energy-243.2409 eV
-243.2409 eV = -233.7038 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)