Final Magnetic Moment0.003 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-0.301 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density8.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi12Rh3Br2 + BiBr3 + Bi |
Band Gap0.570 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <0 0 1> | 262.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 262.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 131.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 131.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 262.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 262.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 262.1 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 262.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 131.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 131.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 131.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 262.1 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 131.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2PbF8 (mp-676816) | 0.6739 | 0.030 | 3 |
Yb4Cu2Sn5 (mp-630820) | 0.6656 | 0.000 | 3 |
Ni6Mo2P3 (mp-630883) | 0.6882 | 0.002 | 3 |
Bi9Ir2I3 (mp-680182) | 0.2638 | 0.000 | 3 |
Bi9Rh2I3 (mp-541979) | 0.4566 | 0.012 | 3 |
MgSi (mp-1073722) | 0.5990 | 0.158 | 2 |
MgSi (mp-1073702) | 0.5720 | 0.187 | 2 |
MgSi (mp-1073695) | 0.6019 | 0.156 | 2 |
Mg4Si3 (mp-1074320) | 0.5948 | 0.224 | 2 |
Mg4Si3 (mp-1074517) | 0.5537 | 0.159 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Rh_pv Br |
Final Energy/Atom-4.2045 eV |
Corrected Energy-353.1786 eV
-353.1786 eV = -353.1786 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)