Final Magnetic Moment0.003 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 / Atom0.738 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.189 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaB6 + BaGe2 + Ge |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 216.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 216.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 216.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 288.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 254.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 264.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 254.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 152.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 144.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 88.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 216.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 216.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 203.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 254.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 88.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 264.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 152.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 264.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 152.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 264.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 305.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 254.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 254.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 254.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 288.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 288.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 216.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 288.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 50.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 72.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 88.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 254.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 203.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 254.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 37 | 37 | 0 | 0 | 0 |
37 | 54 | 37 | 0 | 0 | 0 |
37 | 37 | 54 | 0 | 0 | 0 |
0 | 0 | 0 | -110 | 0 | 0 |
0 | 0 | 0 | 0 | -110 | 0 |
0 | 0 | 0 | 0 | 0 | -110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.6 | -17.4 | -17.4 | 0 | 0 | 0 |
-17.4 | 42.6 | -17.4 | 0 | 0 | 0 |
-17.4 | -17.4 | 42.6 | 0 | 0 | 0 |
0 | 0 | 0 | -9.1 | 0 | 0 |
0 | 0 | 0 | 0 | -9.1 | 0 |
0 | 0 | 0 | 0 | 0 | -9.1 |
Shear Modulus GV-63 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH-20 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy-18.36 |
Poisson's Ratio0.77 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbYIr2 (mp-978912) | 0.0000 | 0.011 | 3 |
NbRu2Cl (mp-631412) | 0.0000 | 1.189 | 3 |
Tm2ZnGa (mp-972244) | 0.0000 | 0.007 | 3 |
Pm2ZnRu (mp-862728) | 0.0000 | 0.000 | 3 |
PmAlCu2 (mp-862838) | 0.0000 | 0.000 | 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 |
HoTa3 (mp-973969) | 0.0000 | 0.380 | 2 |
Nb3Fe (mp-999395) | 0.0000 | 0.085 | 2 |
Ti3In (mp-998979) | 0.0000 | 0.095 | 2 |
MgTi3 (mp-1094328) | 0.0000 | 0.226 | 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: Ba_sv Ge_d B |
Final Energy/Atom-3.7229 eV |
Corrected Energy-14.8917 eV
-14.8917 eV = -14.8917 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)