Final Magnetic Moment0.000 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-2.553 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiBi2O5 + TiO2 |
Band Gap2.365 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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) | <1 0 0> | <1 0 0> | 149.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 149.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 149.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 149.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 238.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 238.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 89.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 182.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 328.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 238.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 208.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 186.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 208.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 149.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 358.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 268.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 328.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 298.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 268.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 149.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 328.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 268.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 149.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 59.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 358.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 238.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 119.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 328.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 89.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 89.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 268.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 179.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 268.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 149.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 298.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 149.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 238.8 |
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 |
---|---|---|---|
Ti3(BiO3)4 (mp-723064) | 0.2990 | 0.001 | 3 |
Ti3(BiO3)4 (mp-23427) | 0.4518 | 0.006 | 3 |
Ti3(BiO3)4 (mp-622198) | 0.6670 | 0.040 | 3 |
NbAgO3 (mp-5537) | 0.6843 | 0.038 | 3 |
Nb3(BiO3)5 (mp-645592) | 0.6261 | 0.017 | 3 |
La2Nb2N2O5 (mp-775929) | 0.6899 | 0.055 | 4 |
SrNb2Bi2O9 (mp-23614) | 0.6395 | 0.000 | 4 |
Nb2Bi2PbO9 (mp-583454) | 0.6595 | 0.002 | 4 |
SrSm2Nb2O9 (mp-510544) | 0.7391 | 0.066 | 4 |
CaTa2Bi2O9 (mvc-16419) | 0.7260 | 0.000 | 4 |
NaLiLa2Ti4O12 (mp-677430) | 0.6275 | 0.031 | 5 |
Ba8Ce7YHO24 (mp-695164) | 0.6809 | 0.000 | 5 |
Na2SrNd2Ti5O15 (mp-532802) | 0.7268 | 0.017 | 5 |
MgTiNb2(PbO3)4 (mp-686836) | 0.6720 | 0.025 | 5 |
Explore more synthesis descriptions for materials of composition Ti3(BiO3)4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Bi O |
Final Energy/Atom-7.2997 eV |
Corrected Energy-293.8781 eV
Uncorrected energy = -277.3901 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -293.8781 eV
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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)