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-0.210 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density10.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB3Rh7 + B4Rh5 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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> | <0 0 1> | 187.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 234.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 210.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 294.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 124.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 84.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 183.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 314.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 166.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 210.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 103.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 267.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 83.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 146.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 52.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 341.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 167.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 167.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 346.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 210.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 182.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 328.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 210.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 42.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 103.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 126.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 131.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 166.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 224.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 301.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 288.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 131.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 270.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 255.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B2Mo2Ir (mp-20391) | 0.5670 | 0.037 | 3 |
Na2Sr3As4 (mp-677245) | 0.6760 | 0.115 | 3 |
CsRbO (mp-754171) | 0.6409 | 0.064 | 3 |
PbBrCl (mp-22997) | 0.6831 | 0.010 | 3 |
LiCaSi2 (mp-13916) | 0.6796 | 0.000 | 3 |
SnCl2 (mp-29179) | 0.5904 | 0.001 | 2 |
Cs2O (mp-755573) | 0.5903 | 0.091 | 2 |
PbCl2 (mp-23291) | 0.5263 | 0.006 | 2 |
SnO2 (mp-562610) | 0.5541 | 0.286 | 2 |
PbBr2 (mp-28077) | 0.4868 | 0.016 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Rh_pv |
Final Energy/Atom-7.3291 eV |
Corrected Energy-87.9491 eV
-87.9491 eV = -87.9491 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)