Final Magnetic Moment2.003 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-2.453 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + VP2O7 + Zn3(PO4)2 |
Band Gap1.633 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 182.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 182.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 244.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 244.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 142.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 233.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 142.2 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 244.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 182.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 182.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 116.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 182.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 182.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 244.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 182.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 233.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 233.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 182.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 244.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 163.0 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 142.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 182.8 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 233.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 182.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 182.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 244.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 244.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 244.4 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 233.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 244.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 182.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 182.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 163.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 182.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 233.0 |
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 |
---|---|---|---|
LaWN3 (mp-989633) | 0.6227 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6239 | 0.000 | 3 |
LaTcN3 (mp-989619) | 0.5978 | 0.000 | 3 |
LaCrN3 (mp-989612) | 0.6521 | 0.000 | 3 |
MnPO4 (mp-771363) | 0.6325 | 0.025 | 3 |
V2Cd(PO5)2 (mp-565358) | 0.2342 | 0.001 | 4 |
MgTi2(PO5)2 (mvc-8553) | 0.1247 | 0.133 | 4 |
ZnSn2(PO5)2 (mvc-8644) | 0.2274 | 0.162 | 4 |
MgV2(PO5)2 (mvc-8885) | 0.1405 | 0.056 | 4 |
MgCo2(PO5)2 (mvc-9000) | 0.2327 | 0.177 | 4 |
Li6MnV3(PO4)6 (mp-779207) | 0.6409 | 0.177 | 5 |
SrTiZn(PO4)2 (mvc-2665) | 0.6394 | 0.184 | 5 |
SrZnCu(PO4)2 (mvc-2715) | 0.6512 | 0.037 | 5 |
SrMgCr(PO4)2 (mvc-3001) | 0.6258 | 0.473 | 5 |
SrZnCr(PO4)2 (mvc-3005) | 0.6316 | 0.032 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.7494 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.7201 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.7371 | 0.025 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5895 | 0.018 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.7306 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn P O |
Final Energy/Atom-7.0764 eV |
Corrected Energy-233.0664 eV
-233.0664 eV = -212.2926 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7280 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)