Final Magnetic Moment8.000 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-2.100 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V2Ni3O8 + Li3VO4 + Ni |
Band Gap1.249 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%)
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) | <1 0 1> | <1 1 0> | 312.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 116.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 193.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.7 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 142.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.4 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 116.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 129.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 285.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 312.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 285.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 116.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 349.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 271.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 282.9 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 155.2 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 116.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 181.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 271.5 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 165.7 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 282.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 349.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 312.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 187.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 193.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 142.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 269.9 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 271.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 193.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.7 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 331.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 212.4 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 1> | 266.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 193.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 193.9 |
Te2Mo (mp-602) | <1 1 1> | <1 -1 -1> | 276.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 187.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 233.3 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 276.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 153.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 274.4 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 193.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 57.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 197.2 |
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 |
---|---|---|---|
Na2BiO3 (mp-780656) | 0.3495 | 0.001 | 3 |
NaSbS2 (mp-557179) | 0.3308 | 0.023 | 3 |
Li4TeO5 (mp-4804) | 0.3392 | 0.000 | 3 |
Na4NpO5 (mp-754019) | 0.3402 | 0.000 | 3 |
Na4UO5 (mp-5327) | 0.3390 | 0.000 | 3 |
Li3VSiO5 (mp-861563) | 0.2508 | 0.147 | 4 |
Li3FeSiO5 (mp-773385) | 0.2642 | 0.214 | 4 |
Li5Mn3(NiO5)2 (mp-773349) | 0.2503 | 0.075 | 4 |
Li2TiFe2O5 (mp-769668) | 0.2567 | 0.515 | 4 |
Li5V3(CoO5)2 (mp-761605) | 0.1556 | 0.127 | 4 |
NaTe3 (mp-28478) | 0.5294 | 0.000 | 2 |
Te2Au (mp-20123) | 0.7002 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5337 | 0.010 | 2 |
BaO (mp-776658) | 0.5258 | 0.019 | 2 |
Te2Au (mp-567525) | 0.6251 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5962 | 0.139 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv O |
Final Energy/Atom-6.1715 eV |
Corrected Energy-139.8277 eV
-139.8277 eV = -123.4308 eV (uncorrected energy) - 9.3740 eV (MP Advanced Correction) - 7.0229 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)