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-0.704 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. |
Density9.96 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 103.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 252.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 252.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 297.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 297.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 297.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 168.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 297.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 252.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 178.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 252.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 238.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 238.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 297.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 238.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 178.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 252.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 119.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 252.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 178.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 238.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 252.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 297.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 252.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 84.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 59.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 297.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 238.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 59.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 297.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 168.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 178.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 238.3 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 297.9 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 103.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 59.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 84.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 103.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 59.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 119.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 115 | 115 | 0 | 0 | 0 |
115 | 174 | 115 | 0 | 0 | 0 |
115 | 115 | 174 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.3 | -4.9 | -4.9 | 0 | 0 | 0 |
-4.9 | 12.3 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.9 | 0 | 0 |
0 | 0 | 0 | 0 | 16.9 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV47 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
DyS2 (mp-16328) | 0.0000 | 1.614 | 2 |
Be2Cu (mp-2031) | 0.0000 | 0.000 | 2 |
GdMg2 (mp-21049) | 0.0000 | 0.000 | 2 |
DyAl2 (mp-803) | 0.0000 | 0.000 | 2 |
SmRu2 (mp-1720) | 0.0000 | 0.021 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Rh_pv |
Final Energy/Atom-7.2420 eV |
Corrected Energy-43.4521 eV
-43.4521 eV = -43.4521 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)