Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.173 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 1> | 183.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 149.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 107.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 183.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 107.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 107.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 149.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 183.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 107.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 149.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 149.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 107.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 183.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 107.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 149.0 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 183.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 149.0 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 214.9 |
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 |
---|---|---|---|
VOF3 (mp-764398) | 0.5341 | 0.058 | 3 |
NbSeCl9 (mp-29968) | 0.5712 | 0.004 | 3 |
Zr2TeBr12 (mp-28672) | 0.5264 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5422 | 0.032 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5801 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6374 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6810 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6358 | 0.000 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.7256 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.7240 | 0.044 | 4 |
NbBr5 (mp-568245) | 0.1525 | 0.004 | 2 |
NbI5 (mp-569578) | 0.1125 | 0.000 | 2 |
NbBr5 (mp-28601) | 0.1398 | 0.000 | 2 |
TaBr5 (mp-568846) | 0.1465 | 0.000 | 2 |
WBr5 (mp-29554) | 0.1557 | 0.012 | 2 |
FeH2C4N4Cl6O (mp-743856) | 0.6920 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv I |
Final Energy/Atom-3.7007 eV |
Corrected Energy-177.6335 eV
-177.6335 eV = -177.6335 eV (uncorrected energy)
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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)