Final Magnetic Moment1.702 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-0.320 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.194 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5Si3 + 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 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%)
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) | <0 0 1> | <1 1 0> | 167.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 276.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 279.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 167.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 335.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 276.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 335.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 274.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 197.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 197.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 197.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 223.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 355.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 197.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 274.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 274.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 197.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 197.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 205.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 197.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 335.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 276.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
186 | 123 | 123 | 0 | 0 | 0 |
123 | 186 | 123 | 0 | 0 | 0 |
123 | 123 | 186 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 11.3 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 11.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV60 GPa |
Bulk Modulus KV144 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR144 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy1.09 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AcTlHg2 (mp-984551) | 0.0000 | 0.000 | 3 |
PmDyHg2 (mp-983427) | 0.0000 | 0.000 | 3 |
MgScPd2 (mp-977566) | 0.0000 | 0.000 | 3 |
Sm2AlZn (mp-972504) | 0.0000 | 0.016 | 3 |
Ta2TcW (mp-972209) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
Sn3B (mp-978917) | 0.0000 | 0.939 | 2 |
MgSn3 (mp-1094230) | 0.0000 | 0.078 | 2 |
Rb3Nd (mp-974850) | 0.0000 | 0.619 | 2 |
LiB (mp-1001831) | 0.0000 | 0.386 | 2 |
Fe3Ni (mp-1007853) | 0.0000 | 0.368 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Si |
Final Energy/Atom-7.5973 eV |
Corrected Energy-30.3892 eV
-30.3892 eV = -30.3892 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)