Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density7.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiFe2Ge + TiCo2Ge |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | 304.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 239.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 234.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 175.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 234.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 239.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 286.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 58.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 304.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 169.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 304.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 58.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 169.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 33.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 47.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 58.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 286.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 270.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 135.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 334.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 202.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 169.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 234.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.7 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 292.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 143.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 334.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 191.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 191.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 270.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 334.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 239.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 236.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 239.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 194 | 194 | 0 | 0 | 0 |
194 | 272 | 194 | 0 | 0 | 0 |
194 | 194 | 272 | 0 | 0 | 0 |
0 | 0 | 0 | 111 | 0 | 0 |
0 | 0 | 0 | 0 | 111 | 0 |
0 | 0 | 0 | 0 | 0 | 111 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.1 | -3.8 | -3.8 | 0 | 0 | 0 |
-3.8 | 9.1 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Shear Modulus GV82 GPa |
Bulk Modulus KV220 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR220 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH220 GPa |
Elastic Anisotropy1.45 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er2PdAu (mp-983555) | 0.0000 | 0.013 | 3 |
Pr2CdSn (mp-982009) | 0.0000 | 0.019 | 3 |
LiCe2Ru (mp-973561) | 0.0000 | 0.136 | 3 |
Sn2BSe (mp-631557) | 0.0000 | 1.060 | 3 |
Ti2TcOs (mp-865876) | 0.0000 | 0.000 | 3 |
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 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Na3Tl (mp-982873) | 0.0000 | 0.004 | 2 |
Rb3Li (mp-974950) | 0.0000 | 0.144 | 2 |
Mn3Sn (mp-1018023) | 0.0000 | 0.223 | 2 |
Pd3N (mp-999296) | 0.0000 | 1.017 | 2 |
NbCr3 (mp-999390) | 0.0000 | 0.122 | 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: Ti_pv Fe_pv Co Ge_d |
Final Energy/Atom-7.4921 eV |
Corrected Energy-29.9685 eV
-29.9685 eV = -29.9685 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)