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-0.907 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.510 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 174.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 174.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 174.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 174.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 201.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 100.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 142.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 174.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 142.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 174.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 142.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
199 | 65 | 65 | 0 | 0 | 0 |
65 | 199 | 65 | 0 | 0 | 0 |
65 | 65 | 199 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 6 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV78 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y7HoO12 (mp-762307) | 0.1100 | 0.001 | 3 |
Gd5Y3O12 (mp-752459) | 0.1102 | 0.000 | 3 |
Dy3Y5O12 (mp-752458) | 0.1117 | 0.000 | 3 |
Dy11Y5O24 (mp-766279) | 0.1068 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.1122 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4969 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.5101 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5029 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5170 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4563 | 0.000 | 4 |
Gd2O3 (mp-504886) | 0.1157 | 0.000 | 2 |
In2O3 (mp-22598) | 0.1070 | 0.000 | 2 |
Tl2O3 (mp-1658) | 0.0767 | 0.000 | 2 |
Tb2O3 (mp-1056) | 0.1168 | 0.000 | 2 |
Y2O3 (mp-2652) | 0.1156 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6543 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7487 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7110 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv N |
Final Energy/Atom-5.0458 eV |
Corrected Energy-201.8338 eV
-201.8338 eV = -201.8338 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)