Final Magnetic Moment0.001 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-1.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.340 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs(IF3)2 |
Band Gap0.668 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <0 0 1> | <1 0 0> | 232.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 232.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 194.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 194.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 232.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 241.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 232.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 232.4 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 120.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 232.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 232.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 194.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 309.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 309.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 309.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 194.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 309.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 278.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 309.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 309.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 232.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 232.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 77.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 309.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 194.9 |
C (mp-48) | <1 0 1> | <0 1 0> | 278.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 77.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 194.9 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 278.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 160.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 185.3 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 278.0 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 92.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 0 0> | 232.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 309.8 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 278.0 |
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 |
---|---|---|---|
VOF3 (mp-764287) | 0.6125 | 0.020 | 3 |
VOF3 (mp-764252) | 0.6455 | 0.045 | 3 |
Zn(HO)2 (mp-625826) | 0.7194 | 0.080 | 3 |
IOF3 (mp-559377) | 0.7071 | 0.000 | 3 |
Co(HO)2 (mp-626708) | 0.7226 | 0.071 | 3 |
NaMn(HO)3 (mp-762488) | 0.6697 | 0.078 | 4 |
CsLi2(HO)3 (mp-697181) | 0.6674 | 0.000 | 4 |
NaZn(HO)3 (mp-695960) | 0.7411 | 0.002 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As I F |
Final Energy/Atom-3.3985 eV |
Corrected Energy-61.1725 eV
-61.1725 eV = -61.1725 eV (uncorrected energy)
|
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)