material
Ce2TiO5
ID:
mp-768309
DOI:
10.17188/1298356
Final Magnetic Moment0.264 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.753 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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) | <1 0 0> | <0 0 1> | 290.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 222.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 290.1 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 182.2 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 242.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 207.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 207.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 290.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.8 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 132.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 207.2 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 222.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 355.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 331.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 331.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 165.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.2 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 182.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 222.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 132.0 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 222.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 132.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 133.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 182.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 182.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 222.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 355.2 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 290.1 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 132.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 248.7 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 207.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 165.8 |
| Te2W (mp-22693) | <1 0 0> | <0 1 1> | 303.7 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 264.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 124.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 165.8 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 290.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 131.1 |
| GaSe (mp-1943) | <1 0 0> | <0 1 0> | 133.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 82.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 124.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 82.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 266.4 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 177.6 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 165.8 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 165.8 |
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 |
|---|---|---|---|
| Tb2TiO5 (mp-752414) | 0.1616 | 0.000 | 3 |
| Sm2TiO5 (mp-770806) | 0.1036 | 0.000 | 3 |
| Nd2TiO5 (mp-17904) | 0.1298 | 0.000 | 3 |
| Gd2TiO5 (mp-557626) | 0.1302 | 0.000 | 3 |
| Y2GeO5 (mp-768814) | 0.1259 | 0.012 | 3 |
| Li8Mn(O2F)2 (mp-763831) | 0.7437 | 0.086 | 4 |
| CaBiMoO5 (mvc-7878) | 0.6489 | 0.037 | 4 |
| K2Na2Gd4Nb2O13 (mp-680381) | 0.7178 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ti_pv O |
Final Energy/Atom-8.8863 eV |
Corrected Energy-298.1029 eV
Uncorrected energy = -284.3629 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -298.1029 eV
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Detailed input parameters and outputs for all calculations
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)