Final Magnetic Moment0.002 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-0.699 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. |
Density12.63 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 299.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 349.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 249.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 249.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 282.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 259.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 212.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 349.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 212.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 282.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 86.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 212.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 259.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 249.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 282.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 282.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 212.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 349.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 86.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 212.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 199.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 349.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 212.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 349.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 349.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 149.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 149.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 259.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 149.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 249.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 349.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 86.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 259.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 282.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 212.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 84 | 84 | 0 | 0 | 0 |
84 | 98 | 84 | 0 | 0 | 0 |
84 | 84 | 98 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
49.5 | -22.9 | -22.9 | 0 | 0 | 0 |
-22.9 | 49.5 | -22.9 | 0 | 0 | 0 |
-22.9 | -22.9 | 49.5 | 0 | 0 | 0 |
0 | 0 | 0 | 27.6 | 0 | 0 |
0 | 0 | 0 | 0 | 27.6 | 0 |
0 | 0 | 0 | 0 | 0 | 27.6 |
Shear Modulus GV24 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy4.11 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbTmRh2 (mp-978908) | 0.0000 | 0.013 | 3 |
SmErMg2 (mp-978513) | 0.0000 | 0.000 | 3 |
ZrSnPd2 (mp-977568) | 0.0000 | 0.018 | 3 |
NdBiAu2 (mp-977565) | 0.0000 | 0.045 | 3 |
NdCdPd2 (mp-977557) | 0.0000 | 0.028 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
Yb3In (mp-980052) | 0.0000 | 0.069 | 2 |
LaAu3 (mp-976113) | 0.0000 | 0.037 | 2 |
Na3N (mp-999495) | 0.0000 | 0.506 | 2 |
Nb3Fe (mp-999395) | 0.0000 | 0.085 | 2 |
NbFe3 (mp-999389) | 0.0000 | 0.053 | 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: Tb_3 Sn_d Au |
Final Energy/Atom-4.4969 eV |
Corrected Energy-17.9875 eV
-17.9875 eV = -17.9875 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)