Final Magnetic Moment0.001 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-1.031 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. |
Density8.84 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 109.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 329.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 155.2 |
C (mp-48) | <1 1 0> | <1 1 0> | 341.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 307.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 124.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 124.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 124.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 266.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 248.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 248.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 285.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 152.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 175.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 341.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 266.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 152.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 175.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 190.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 341.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 93.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 341.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 266.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 266.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 190.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 114.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 248.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 373.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 351.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 310.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 155.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 219.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 217.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 341.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 217.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 109.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 44 | 44 | 0 | 0 | 0 |
44 | 201 | 44 | 0 | 0 | 0 |
44 | 44 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.4 | -1 | 0 | 0 | 0 |
-1 | -1 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV72 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH96 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KFeF3 (mp-608432) | 0.0000 | 0.220 | 3 |
KMgH3 (mp-23737) | 0.0000 | 0.000 | 3 |
Ba3BiN (mp-1013549) | 0.0000 | 0.056 | 3 |
Ca3SbN (mp-1013548) | 0.0000 | 0.000 | 3 |
K3CO (mp-1070737) | 0.0000 | 1.041 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 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 | 0.249 | 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: Tm_3 Al N |
Final Energy/Atom-6.0560 eV |
Corrected Energy-30.2801 eV
-30.2801 eV = -30.2801 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)