Final Magnetic Moment0.019 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-3.146 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. |
Density4.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO + 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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 349.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 253.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 253.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 246.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 264.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 101.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 246.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 272.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 307.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 330.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 307.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 101.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 304.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 202.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 246.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 61.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 116.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 66.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 307.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 50.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 194.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 246.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 198.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 198.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 256.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 184.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 256.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 310.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 50.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 123.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 349.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 198.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 198.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.0 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 246.1 |
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 |
---|---|---|---|
Ho2CdS4 (mp-34735) | 0.2623 | 0.130 | 3 |
Li2MnBr4 (mp-675475) | 0.2638 | 0.053 | 3 |
Li2VF4 (mp-765445) | 0.4010 | 0.062 | 3 |
In2HgTe4 (mp-37888) | 0.2703 | 0.213 | 3 |
Cd(InSe2)2 (mp-38170) | 0.3042 | 0.204 | 3 |
Li3Co2OF5 (mp-849429) | 0.5115 | 0.488 | 4 |
LiTi4VO8 (mp-768022) | 0.5508 | 0.230 | 4 |
Li3Ni2OF5 (mp-859785) | 0.5331 | 0.091 | 4 |
Li3Mn2OF5 (mp-767181) | 0.5387 | 0.099 | 4 |
Ti11O14 (mp-759754) | 0.2050 | 0.047 | 2 |
Nb4N3 (mp-569167) | 0.3551 | 0.069 | 2 |
Nb16N13 (mp-32913) | 0.3474 | 0.102 | 2 |
Hf4N3 (mp-32994) | 0.3374 | 0.042 | 2 |
Nb4N5 (mp-7927) | 0.3719 | 0.028 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.9788 eV |
Corrected Energy-215.6428 eV
-215.6428 eV = -206.5131 eV (uncorrected energy) - 9.1298 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)