Final Magnetic Moment1.057 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-1.770 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiCl3 + Cs(Nb2Cl5)3 |
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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 220.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 293.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 174.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 220.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 174.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 293.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 220.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 220.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 220.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.4 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 174.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 220.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 220.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 293.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 220.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 293.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 146.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 146.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 293.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 174.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 174.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 158.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 293.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 293.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 220.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 220.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 293.5 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ti_pv Nb_pv Cl |
Final Energy/Atom-5.3068 eV |
Corrected Energy-275.9529 eV
-275.9529 eV = -275.9529 eV (uncorrected energy)
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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)