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-0.519 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density11.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbRh3 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationSEBR†
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 76.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.000 | 76.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.003 | 26.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.003 | 26.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.012 | 173.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.012 | 61.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.015 | 76.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.026 | 173.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.035 | 137.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.036 | 30.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.038 | 106.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.039 | 43.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.046 | 61.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.046 | 185.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.049 | 26.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.050 | 137.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.053 | 194.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.053 | 137.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.060 | 151.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.060 | 79.5 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.069 | 79.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.070 | 86.5 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.077 | 237.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.102 | 30.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.108 | 43.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.122 | 76.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.125 | 61.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.125 | 185.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.133 | 86.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.133 | 151.4 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.135 | 106.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.142 | 185.4 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.155 | 237.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.170 | 137.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.176 | 211.9 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.178 | 237.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.179 | 129.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.179 | 76.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.180 | 194.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.219 | 53.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.220 | 86.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.221 | 106.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.234 | 259.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.236 | 108.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.242 | 30.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.265 | 76.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.269 | 168.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.272 | 336.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.277 | 185.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.302 | 43.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
394 | 176 | 176 | 0 | 0 | 0 |
176 | 394 | 176 | 0 | 0 | 0 |
176 | 176 | 394 | 0 | 0 | 0 |
0 | 0 | 0 | 178 | 0 | 0 |
0 | 0 | 0 | 0 | 178 | 0 |
0 | 0 | 0 | 0 | 0 | 178 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 3.5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 5.6 | 0 | 0 |
0 | 0 | 0 | 0 | 5.6 | 0 |
0 | 0 | 0 | 0 | 0 | 5.6 |
Shear Modulus GV150 GPa |
Bulk Modulus KV249 GPa |
Shear Modulus GR142 GPa |
Bulk Modulus KR249 GPa |
Shear Modulus GVRH146 GPa |
Bulk Modulus KVRH249 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
YbPt3 (mp-300) | 0.0000 | 0.029 | 2 |
TbTl3 (mp-1886) | 0.0000 | 0.000 | 2 |
LaRh3 (mp-1065783) | 0.0000 | 0.177 | 2 |
Ca3Pb (mp-30479) | 0.0000 | 0.041 | 2 |
Y3Mg (mp-1094769) | 0.0000 | 0.080 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Rh_pv |
Final Energy/Atom-8.5485 eV |
Corrected Energy-34.1940 eV
-34.1940 eV = -34.1940 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)