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-0.041 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. |
Density6.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.433 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 291.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 168.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 291.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 291.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 291.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 137.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 291.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 168.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 291.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 291.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 291.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 291.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 194.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 291.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 194.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 194.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 137.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 137.5 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 168.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 137.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 168.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 291.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 97.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 291.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 194.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 291.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 194.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
193 | 98 | 98 | 0 | 0 | 0 |
98 | 193 | 98 | 0 | 0 | 0 |
98 | 98 | 193 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 7.9 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.9 | 0 | 0 | 0 |
0 | 0 | 0 | 15.4 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV58 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSiO3 (mp-5924) | 0.4169 | 0.135 | 3 |
LiFeF3 (mp-777888) | 0.4137 | 0.068 | 3 |
NaBiO3 (mp-23054) | 0.4176 | 0.000 | 3 |
CaSnO3 (mp-4190) | 0.3853 | 0.000 | 3 |
CdSnO3 (mp-754329) | 0.4077 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.4766 | 0.185 | 4 |
CaLa2BiO6 (mvc-15176) | 0.4471 | 0.078 | 4 |
Li4Nb3TeO12 (mp-755915) | 0.4935 | 0.040 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.4796 | 0.008 | 4 |
Mn2FeWO6 (mp-1078277) | 0.4908 | 0.115 | 4 |
Er2O3 (mp-679) | 0.4506 | 0.000 | 2 |
Cd3N2 (mp-569957) | 0.2807 | 0.397 | 2 |
Ce2O3 (mp-542313) | 0.4461 | 0.000 | 2 |
Lu2O3 (mp-1427) | 0.4495 | 0.000 | 2 |
V2O3 (mp-25787) | 0.3956 | 0.039 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6362 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5251 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5767 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5589 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6605 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn N |
Final Energy/Atom-3.9780 eV |
Corrected Energy-159.1195 eV
-159.1195 eV = -159.1195 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)