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-0.211 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 274.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 285.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 310.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 155.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 233.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 329.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 285.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 274.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 285.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 95.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 274.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 310.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 274.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 233.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 329.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 95.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 274.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 77.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 95.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 233.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 310.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 285.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 233.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 219.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 274.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 54.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 274.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 274.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 155.4 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 310.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 274.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 274.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 155.4 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 310.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 109.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 155.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 219.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 155.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 285.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 274.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 274.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 164.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 310.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 233.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 233.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
395 | 129 | 129 | 0 | 0 | 0 |
129 | 395 | 129 | 0 | 0 | 0 |
129 | 129 | 395 | 0 | 0 | 0 |
0 | 0 | 0 | 237 | 0 | 0 |
0 | 0 | 0 | 0 | 237 | 0 |
0 | 0 | 0 | 0 | 0 | 237 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 3 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 4.2 | 0 | 0 |
0 | 0 | 0 | 0 | 4.2 | 0 |
0 | 0 | 0 | 0 | 0 | 4.2 |
Shear Modulus GV195 GPa |
Bulk Modulus KV218 GPa |
Shear Modulus GR180 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH188 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YB12 (mp-7817) | 0.0145 | 0.000 | 2 |
UB12 (mp-22319) | 0.0149 | 0.000 | 2 |
GdB12 (mp-1006223) | 0.0211 | 0.004 | 2 |
ZrB12 (mp-1084) | 0.0114 | 0.016 | 2 |
HfB12 (mp-1001600) | 0.0149 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv B |
Final Energy/Atom-6.8639 eV |
Corrected Energy-89.2301 eV
-89.2301 eV = -89.2301 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)