material
La5Ti5O17
ID:
mp-29045
DOI:
10.17188/1203124
Final Magnetic Moment0.001 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-3.767 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa5Ti5O17 |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 154.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 154.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 110.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 220.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 264.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 220.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 110.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 286.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 110.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 220.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 110.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 44.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 264.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 220.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 154.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 88.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 198.0 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 198.0 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 252.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 198.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 286.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 198.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.0 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 22.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 220.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 176.0 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 176.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 286.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 352.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 352.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 198.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 88.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 264.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 176.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 176.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 352.1 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sr16(Ru5O16)3 (mp-758162) | 0.6834 | 0.028 | 3 |
| Sr5Nb5O17 (mp-505228) | 0.4766 | 0.000 | 3 |
| Tb5Ti5O17 (mp-850834) | 0.7120 | 0.066 | 3 |
| La5Ti5O17 (mp-558371) | 0.7025 | 0.000 | 3 |
| Na2W2O7 (mp-25179) | 0.5567 | 0.000 | 3 |
| BaNd2Ti3O10 (mp-6622) | 0.4121 | 0.009 | 4 |
| La2Nb2N2O5 (mp-775975) | 0.4830 | 0.072 | 4 |
| La5Ti4FeO17 (mp-641117) | 0.3103 | 0.026 | 4 |
| BaPr2Ti3O10 (mp-557074) | 0.4315 | 0.003 | 4 |
| BaNd2Ti3O10 (mp-6285) | 0.5472 | 0.002 | 4 |
| Sr7SmFe4(MoO6)4 (mp-694963) | 0.7095 | 0.018 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ti_pv O |
Final Energy/Atom-8.8160 eV |
Corrected Energy-499.9442 eV
-499.9442 eV = -476.0663 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 80598
Submitted by
User remarks:
- Lanthanum titanium oxide (5/5/17)
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)