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 / Atom1.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.787 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb3AlC |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 199.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 122.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 149.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 325.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 162.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 162.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 259.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 199.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 201.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 86.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 285.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 259.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 349.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 325.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 249.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 122.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 122.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 259.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 244.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 345.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 259.1 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 349.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 244.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 162.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 162.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 49.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 316.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 13 | 13 | 0 | 0 | 0 |
13 | 82 | 13 | 0 | 0 | 0 |
13 | 13 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 12.8 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 211 | 0 | 0 |
0 | 0 | 0 | 0 | 211 | 0 |
0 | 0 | 0 | 0 | 0 | 211 |
Shear Modulus GV17 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy6.51 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaTeO3 (mp-977117) | 0.0000 | 0.132 | 3 |
Rb3BrO (mp-30055) | 0.0000 | 0.003 | 3 |
RbIrO3 (mp-975284) | 0.0000 | 0.041 | 3 |
BaOsO3 (mp-781625) | 0.0000 | 0.080 | 3 |
HfCdO3 (mp-1017446) | 0.0000 | 0.280 | 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: Tb_3 Al C |
Final Energy/Atom-3.9458 eV |
Corrected Energy-19.7288 eV
-19.7288 eV = -19.7288 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)