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-0.751 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density8.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrRh |
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 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.000 | 54.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 98.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 139.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 273.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.003 | 123.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.003 | 87.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.003 | 132.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 142.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.004 | 76.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.004 | 246.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.005 | 76.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.005 | 196.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.005 | 273.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.009 | 87.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.014 | 75.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.016 | 43.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.017 | 61.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.017 | 75.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.021 | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.022 | 56.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.027 | 43.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.029 | 61.9 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.029 | 75.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.032 | 61.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.033 | 229.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.034 | 262.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.034 | 87.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.035 | 46.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.037 | 262.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.037 | 207.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.040 | 262.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.042 | 75.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.045 | 153.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.045 | 21.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.046 | 43.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.048 | 240.7 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.054 | 262.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.054 | 46.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.055 | 56.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.066 | 54.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.069 | 263.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.071 | 76.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.072 | 142.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.075 | 240.7 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.079 | 247.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.083 | 46.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.098 | 46.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.104 | 185.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.114 | 227.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.115 | 46.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 162 | 162 | 0 | 0 | 0 |
162 | 170 | 162 | 0 | 0 | 0 |
162 | 162 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
82.6 | -40.3 | -40.3 | 0 | 0 | 0 |
-40.3 | 82.6 | -40.3 | 0 | 0 | 0 |
-40.3 | -40.3 | 82.6 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23.7 | 0 |
0 | 0 | 0 | 0 | 0 | 23.7 |
Shear Modulus GV27 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy10.16 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.057 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.011 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.209 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.7070 eV |
Corrected Energy-17.4140 eV
-17.4140 eV = -17.4140 eV (uncorrected energy)
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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)