Final Magnetic Moment0.163 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-1.150 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.235 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiBr3 + Ti2O3 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.6 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 266.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 183.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 209.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 279.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 151.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 321.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 279.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 303.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 303.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 321.6 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 266.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 303.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 303.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 279.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 229.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 69.8 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 1> | 139.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 321.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 183.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 303.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 209.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 303.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 252.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 252.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 279.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 183.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 266.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 303.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 303.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 137.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 275.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 202.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 275.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 209.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 225.0 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 303.0 |
TeO2 (mp-2125) | <1 1 1> | <0 1 1> | 209.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 279.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 266.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 202.0 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 133.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 303.0 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 252.5 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 252.5 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 209.5 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 252.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaReN3 (mp-989614) | 0.6723 | 0.042 | 3 |
Ag2Mo2O7 (mp-641167) | 0.6206 | 0.001 | 3 |
InTeCl (mp-504630) | 0.6595 | 0.000 | 3 |
Te2PdBr6 (mp-569830) | 0.5999 | 0.004 | 3 |
Co(HO)2 (mp-626708) | 0.6135 | 0.071 | 3 |
KNa2AlH6 (mp-600151) | 0.6971 | 0.154 | 4 |
Ta4Te9I4O (mp-680836) | 0.7022 | 0.021 | 4 |
BiTeIO3 (mp-559332) | 0.6452 | 0.007 | 4 |
KXeO3F (mp-554762) | 0.5932 | 0.547 | 4 |
TaZnBiO5 (mvc-7449) | 0.6896 | 0.117 | 4 |
Al4C3 (mp-743752) | 0.7483 | 0.585 | 2 |
PtCl2 (mp-684670) | 0.7282 | 0.293 | 2 |
Bi2O3 (mp-558953) | 0.6822 | 0.608 | 2 |
Ca5Si2HO9F (mp-695314) | 0.7355 | 0.914 | 5 |
Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.7145 | 0.361 | 5 |
LaZnCrBiO6 (mvc-9918) | 0.7398 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Br O |
Final Energy/Atom-5.9280 eV |
Corrected Energy-143.4393 eV
-143.4393 eV = -142.2715 eV (uncorrected energy) - 1.1678 eV (MP Anion Correction)
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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)