Final Magnetic Moment1.999 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-2.442 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.277 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Zn3O8 + TaFeO4 |
Band Gap2.591 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 335.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 279.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 335.9 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 211.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 238.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 152.0 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 265.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 238.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 176.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 222.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 159.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 238.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 207.5 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 265.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 238.7 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 144.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 207.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 238.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 207.8 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 265.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 207.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 223.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.9 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 0> | 265.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 238.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 238.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 207.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 318.2 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 289.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 279.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 238.7 |
LaF3 (mp-905) | <1 0 1> | <1 -1 -1> | 207.5 |
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 207.8 |
PbS (mp-21276) | <1 1 0> | <1 -1 0> | 265.3 |
GaP (mp-2490) | <1 1 0> | <1 -1 1> | 211.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 162.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 318.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 318.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 279.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 318.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 222.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 159.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 238.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 -1 -1> | 207.5 |
Ni (mp-23) | <1 1 0> | <0 1 -1> | 289.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 167.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 318.2 |
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 |
---|---|---|---|
LiFeF4 (mp-777700) | 0.6296 | 0.432 | 3 |
LiMnF4 (mp-763227) | 0.6657 | 0.109 | 3 |
LiVF4 (mp-778401) | 0.6042 | 0.115 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.6523 | 0.000 | 3 |
LiFeF4 (mp-777920) | 0.6077 | 0.087 | 3 |
V6Zn3(FeO6)4 (mvc-12025) | 0.3084 | 0.068 | 4 |
Zn3Fe4(SbO4)6 (mvc-7872) | 0.3486 | 0.400 | 4 |
Mg3Ta6(FeO6)4 (mvc-7907) | 0.1602 | 0.095 | 4 |
Zn3Fe4(MoO4)6 (mvc-8032) | 0.3419 | 0.218 | 4 |
V6Zn3(FeO6)4 (mp-640570) | 0.3047 | 0.068 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.5555 | 0.209 | 5 |
Li3V6Fe4(CuO12)2 (mp-774013) | 0.7287 | 0.034 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6931 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.7016 | 0.000 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.7478 | 0.151 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7217 | 0.738 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ta_pv Zn Fe_pv O |
Final Energy/Atom-7.8410 eV |
Corrected Energy-317.9040 eV
-317.9040 eV = -290.1171 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)