Final Magnetic Moment0.006 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-0.625 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.431 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 155.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 155.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 155.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 155.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 155.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 155.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 155.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 155.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 36 | 36 | 0 | 0 | 0 |
36 | 77 | 36 | 0 | 0 | 0 |
36 | 36 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.7 | -6.0 | -6.0 | -0.0 | 0.0 | 0.0 |
-6.0 | 18.7 | -6.0 | 0.0 | -0.0 | -0.0 |
-6.0 | -6.0 | 18.7 | 0.0 | -0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 30.7 | 0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 30.7 | 0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 0.0 | 30.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR50 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.35 | 0.00 | -0.00 |
0.00 | 8.35 | -0.00 |
-0.00 | -0.00 | 8.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.12 | 0.00 | -0.00 |
0.00 | 14.13 | -0.00 |
-0.00 | -0.00 | 14.12 |
Polycrystalline dielectric constant
εpoly∞
8.35
|
Polycrystalline dielectric constant
εpoly
14.13
|
Refractive Index n2.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5FeS4 (mp-776781) | 0.3793 | 0.057 | 3 |
Y7HoO12 (mp-762307) | 0.3869 | 0.001 | 3 |
Dy11Y5O24 (mp-766279) | 0.3850 | 0.000 | 3 |
Sm27Y5O48 (mp-861145) | 0.3791 | 0.020 | 3 |
Sm3Y5O12 (mp-860969) | 0.3790 | 0.015 | 3 |
CaLa2BiO6 (mvc-15176) | 0.6764 | 0.078 | 4 |
LiMnOF2 (mp-766924) | 0.6832 | 0.097 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.6783 | 0.089 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.6485 | 0.015 | 4 |
InNi2SbO6 (mp-1078367) | 0.6598 | 0.000 | 4 |
Pu2O3 (mp-637224) | 0.1843 | 0.000 | 2 |
U2N3 (mp-22387) | 0.0837 | 0.006 | 2 |
Ce2O3 (mp-542313) | 0.0695 | 0.000 | 2 |
Mg3P2 (mp-2514) | 0.0841 | 0.000 | 2 |
Be3N2 (mp-18337) | 0.0568 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv As |
Final Energy/Atom-3.4486 eV |
Corrected Energy-137.9434 eV
-137.9434 eV = -137.9434 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)