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 OrderingNM |
Formation Energy / Atom-3.185 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.041 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 104.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 136.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 209.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 181.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 209.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 209.0 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 181.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 136.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 209.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 104.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 209.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 181.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 209.0 |
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 |
---|---|---|---|
Li2CuF4 (mp-760122) | 0.2319 | 0.094 | 3 |
Li2WO4 (mp-18902) | 0.2471 | 0.016 | 3 |
Ga3NO3 (mp-754929) | 0.2076 | 0.043 | 3 |
Be2GeO4 (mp-768285) | 0.1434 | 0.000 | 3 |
Be(PN2)2 (mp-1019545) | 0.1131 | 0.000 | 3 |
LiGaGeO4 (mp-8702) | 0.3188 | 0.000 | 4 |
LiAlVO4 (mp-770509) | 0.2880 | 0.061 | 4 |
LiAlVO4 (mp-770365) | 0.3354 | 0.066 | 4 |
LiZnAsO4 (mp-18048) | 0.3346 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.3312 | 0.027 | 4 |
Cr3N4 (mp-1014558) | 0.0597 | 0.109 | 2 |
Si3N4 (mp-988) | 0.0608 | 0.000 | 2 |
Si3N4 (mp-2245) | 0.2706 | 0.000 | 2 |
Ge3N4 (mp-13852) | 0.1281 | 0.002 | 2 |
C3N4 (mp-1985) | 0.0688 | 0.322 | 2 |
NdAl6Si30(N15O)3 (mp-532626) | 0.6708 | 0.067 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6742 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5821 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.6325 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6745 | 0.084 | 5 |
C (mp-568410) | 0.6585 | 0.507 | 1 |
C (mp-1008374) | 0.3125 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Si O |
Final Energy/Atom-7.4549 eV |
Corrected Energy-329.9611 eV
-329.9611 eV = -313.1061 eV (uncorrected energy) - 16.8550 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)