Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 |
Band Gap1.314 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.000 | 126.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.000 | 184.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 116.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 155.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.000 | 67.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.000 | 155.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.000 | 184.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.000 | 262.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.000 | 184.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.000 | 116.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.000 | 194.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.000 | 126.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.000 | 184.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.000 | 242.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.000 | 154.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.000 | 271.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.001 | 261.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.001 | 116.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.001 | 300.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.001 | 324.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.001 | 87.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 67.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.001 | 29.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.001 | 203.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.001 | 262.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.001 | 154.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.001 | 126.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.001 | 187.5 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.001 | 259.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.001 | 213.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.001 | 150.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.001 | 184.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.001 | 77.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.001 | 184.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.001 | 193.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.001 | 64.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.001 | 67.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 67.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.001 | 232.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.002 | 67.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.002 | 9.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.002 | 9.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.002 | 271.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.002 | 271.5 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.002 | 271.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.002 | 262.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.002 | 271.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.002 | 271.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.002 | 184.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.002 | 145.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 2 | 2 | 0 | 0 | 0 |
2 | 3 | 2 | -0 | 0 | 0 |
2 | 2 | 4 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
644 | -299.2 | -173.3 | -712.8 | 0 | 0 |
-299.2 | 644 | -173.3 | 712.8 | 0 | 0 |
-173.3 | -173.3 | 452.9 | 0 | 0 | 0 |
-712.8 | 712.8 | 0 | 3076.9 | 0 | 0 |
0 | 0 | 0 | 0 | 3076.9 | -1425.6 |
0 | 0 | 0 | 0 | -1425.6 | 1886.5 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy2.67 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CO (mp-11875) | 0.4222 | 0.661 | 2 |
CO (mp-556660) | 0.3726 | 0.676 | 2 |
CaC2 (mp-1071565) | 0.4113 | 3.632 | 2 |
LaS (mp-1068462) | 0.5299 | 2.669 | 2 |
NO (mp-31000) | 0.5924 | 0.467 | 2 |
O2 (mp-611836) | 0.2060 | 0.010 | 1 |
N2 (mp-568584) | 0.3125 | 0.000 | 1 |
H2 (mp-973783) | 0.3057 | 0.000 | 1 |
O2 (mp-1066100) | 0.3847 | 0.126 | 1 |
O2 (mp-1087546) | 0.3962 | 0.018 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O |
Final Energy/Atom-4.9359 eV |
Corrected Energy-9.8717 eV
-9.8717 eV = -9.8717 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)