Final Magnetic Moment0.041 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-0.414 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. |
Density11.59 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 24.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 256.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 169.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 355.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 29.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 217.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 120.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 266.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 217.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 290.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 217.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 153.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 266.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 256.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 193.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 118.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 266.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 314.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 205.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 217.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 17.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 24.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 29.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 207.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
330 | 121 | 121 | 0 | 0 | 0 |
121 | 330 | 121 | 0 | 0 | 0 |
121 | 121 | 330 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV82 GPa |
Bulk Modulus KV191 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR191 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH191 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuBPd3 (mp-3105) | 0.0000 | 0.111 | 3 |
Mn3NiN (mp-20362) | 0.0000 | 0.061 | 3 |
LaBPd3 (mp-3846) | 0.0000 | 0.142 | 3 |
ZnCo3C (mp-10271) | 0.0000 | 0.006 | 3 |
Lu3TlC (mp-10607) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.442 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.371 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Rh_pv C |
Final Energy/Atom-6.9863 eV |
Corrected Energy-34.9313 eV
-34.9313 eV = -34.9313 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)