Final Magnetic Moment0.008 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 / Atom0.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.068 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5Ge3 + Ti |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 272.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 308.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 269.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 269.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 269.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 347.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 347.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 200.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 308.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 269.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 347.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 308.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 200.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 308.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 109.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 267.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 192.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 267.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 347.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 272.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 269.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 347.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 269.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 267.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 267.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 192.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 192.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 192.8 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 267.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 192.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 269.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 200.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 267.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 308.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 269.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 200.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 308.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 269.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 67 | 67 | 0 | 0 | 0 |
67 | 51 | 67 | 0 | 0 | 0 |
67 | 67 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-39.7 | 22.5 | 22.5 | 0 | 0 | 0 |
22.5 | -39.7 | 22.5 | 0 | 0 | 0 |
22.5 | 22.5 | -39.7 | 0 | 0 | 0 |
0 | 0 | 0 | 36.2 | 0 | 0 |
0 | 0 | 0 | 0 | 36.2 | 0 |
0 | 0 | 0 | 0 | 0 | 36.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR-36 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH-11 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy-6.88 |
Poisson's Ratio0.60 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeReB (mp-631537) | 0.0000 | 1.250 | 3 |
ZrBTe (mp-631518) | 0.0000 | 1.694 | 3 |
BiMoRh (mp-631482) | 0.0000 | 0.699 | 3 |
CaZrPd (mp-631394) | 0.0000 | 1.288 | 3 |
NbOsPb (mp-631356) | 0.0000 | 0.923 | 3 |
PdO2 (mp-752735) | 0.0000 | 0.230 | 2 |
Ca2Sn (mp-1009730) | 0.0000 | 0.031 | 2 |
Ca2Pb (mp-1009756) | 0.0000 | 0.037 | 2 |
CoSi2 (mp-2379) | 0.0000 | 0.000 | 2 |
Ca2Rh (mp-1063314) | 0.0000 | 0.036 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ge_d |
Final Energy/Atom-6.3549 eV |
Corrected Energy-19.0647 eV
-19.0647 eV = -19.0647 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)