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-1.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density5.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + Ni + Ni(SbO3)2 |
Band Gap1.907 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 MauguinP42/mbc [135] |
Hall-P 4c 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 154.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 287.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 265.0 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 204.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 102.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 265.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 51.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 71.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 308.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 308.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 265.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.5 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 265.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 290.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 154.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 287.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 215.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 256.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 176.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 217.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 51.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 154.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 204.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 215.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 145.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 287.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 287.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 217.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 290.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 51.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 265.0 |
Al (mp-134) | <1 1 0> | <1 1 1> | 204.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 265.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 265.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 154.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 265.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 265.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 154.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 290.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 287.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 256.7 |
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 |
---|---|---|---|
Mg(SbO2)2 (mp-27219) | 0.0777 | 0.000 | 3 |
Zn(SbO2)2 (mp-5388) | 0.1748 | 0.013 | 3 |
Fe(SbO2)2 (mp-656060) | 0.1558 | 0.000 | 3 |
Mn(SbO2)2 (mp-19231) | 0.1850 | 0.000 | 3 |
Fe(SbO2)2 (mp-510588) | 0.1454 | 0.000 | 3 |
Mn2Nb2ZnO9 (mvc-11109) | 0.4931 | 0.132 | 4 |
Cr3Fe2Sb3O16 (mp-775288) | 0.4911 | 0.121 | 4 |
V3Cr2Sb3O16 (mp-778794) | 0.5032 | 0.127 | 4 |
Cr3Co3(SbO8)2 (mp-761807) | 0.5039 | 0.130 | 4 |
TaAl(WO4)2 (mvc-640) | 0.5003 | 0.088 | 4 |
Sn5O6 (mp-978114) | 0.4504 | 0.000 | 2 |
ZrO2 (mp-775980) | 0.4662 | 0.051 | 2 |
HfO2 (mp-776097) | 0.4768 | 0.028 | 2 |
VO2 (mp-25145) | 0.4902 | 0.123 | 2 |
Pb3O4 (mp-22633) | 0.4136 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv Sb O |
Final Energy/Atom-5.7004 eV |
Corrected Energy-180.7674 eV
Uncorrected energy = -159.6114 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -180.7674 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)