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-1.835 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2NiO6 + TeO2 |
Band Gap0.914 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 127.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.0 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 169.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 181.6 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 306.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 296.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 339.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 90.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 211.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 150.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 169.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 313.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 216.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 339.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 272.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 151.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 211.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 339.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 234.1 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 313.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 302.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 254.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 296.8 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 306.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 342.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 214.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 240.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 242.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 272.3 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 292.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 296.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 254.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 300.0 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 292.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 180.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 169.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 179.3 |
Te2W (mp-22693) | <0 1 0> | <1 -1 -1> | 316.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 169.5 |
Te2W (mp-22693) | <1 1 1> | <1 -1 -1> | 226.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 257.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 183.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 270.0 |
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 |
---|---|---|---|
LiMnF4 (mp-764975) | 0.4917 | 0.282 | 3 |
Al2(BiO3)3 (mvc-12722) | 0.5719 | 0.124 | 3 |
Li5Mn3F14 (mp-763802) | 0.5636 | 0.166 | 3 |
Mn6O5F7 (mp-764079) | 0.5581 | 0.071 | 3 |
FeTe6O13 (mp-565337) | 0.6009 | 0.074 | 3 |
CuSb(MoO4)2 (mp-622126) | 0.5783 | 0.042 | 4 |
YFe(WO4)2 (mvc-620) | 0.5167 | 0.054 | 4 |
YMn(WO4)2 (mvc-622) | 0.5296 | 0.049 | 4 |
YTi(WO4)2 (mvc-626) | 0.5796 | 0.176 | 4 |
LiNi(WO4)2 (mp-25603) | 0.5611 | 0.090 | 4 |
SbO2 (mp-560098) | 0.7214 | 0.001 | 2 |
SbO2 (mp-1819) | 0.7139 | 0.002 | 2 |
SbO2 (mvc-6570) | 0.7474 | 0.137 | 2 |
SbO2 (mp-230) | 0.6278 | 0.000 | 2 |
LaTaZnCrO6 (mvc-9887) | 0.7329 | 0.267 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Ni_pv Te O |
Final Energy/Atom-6.3127 eV |
Corrected Energy-215.0017 eV
Uncorrected energy = -189.3797 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -215.0017 eV
|
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)