Final Magnetic Moment0.037 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-0.675 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi45Se16 + Ti2Se |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 271.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 231.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 271.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 231.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 309.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 309.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 154.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 87.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 263.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 271.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 263.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 263.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 309.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 271.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 203.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 263.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 203.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 231.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 271.7 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 231.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 203.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 271.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 87.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 203.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 231.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 135.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 263.6 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 271.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 271.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 271.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 271.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 309.1 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 263.6 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 271.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 271.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 263.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 271.7 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 271.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 263.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 263.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu6CuTe2 (mp-642315) | 0.6588 | 0.000 | 3 |
Y6Te2Pd (mp-642293) | 0.6632 | 0.000 | 3 |
Y6AgTe2 (mp-642238) | 0.6953 | 0.000 | 3 |
Y6Te2Rh (mp-21621) | 0.6379 | 0.000 | 3 |
Mn2Nb9Ge8 (mp-567194) | 0.6870 | 0.121 | 3 |
Ti8S3 (mp-680850) | 0.3631 | 0.008 | 2 |
Ti2Se (mp-620032) | 0.4273 | 0.000 | 2 |
Ti45Se16 (mp-680260) | 0.4913 | 0.000 | 2 |
Sc8Te3 (mp-541594) | 0.3193 | 0.012 | 2 |
Ti11Se4 (mp-510285) | 0.4533 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Se |
Final Energy/Atom-7.3703 eV |
Corrected Energy-324.2941 eV
-324.2941 eV = -324.2941 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)