Basic Information
Formula
LaTi2O5
MP-ID
mp-3295643
Elements
3
Sites
32
Density
5.1733
g/cm³
Volume
403.97
ų
Cell a
5.8473
Å
Cell b
7.8363
Å
Cell c
8.8164
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.15 | 5.8473 | 31.4 | (1,0,0) |
| 20.14 | 4.4082 | 1.8 | (0,0,2) |
| 21.47 | 4.1381 | 1.5 | (1,1,1) |
| 22.69 | 3.9182 | 2.3 | (0,2,0) |
| 23.15 | 3.8420 | 8.1 | (0,1,2) |
| 24.87 | 3.5805 | 10.9 | (0,2,1) |
| 25.30 | 3.5200 | 13.5 | (1,0,2) |
| 27.40 | 3.2550 | 5.4 | (1,2,0) |
| 27.78 | 3.2109 | 74.2 | (1,1,2) |
| 29.25 | 3.0535 | 100.0 | (1,2,1) |
| 30.53 | 2.9285 | 7.5 | (0,2,2) |
| 30.58 | 2.9236 | 13.8 | (2,0,0) |
| 32.54 | 2.7517 | 28.5 | (0,1,3) |
| 34.28 | 2.6159 | 19.7 | (2,1,1) |
| 35.86 | 2.5045 | 6.7 | (0,3,1) |
| 36.07 | 2.4898 | 7.9 | (1,1,3) |
| 36.89 | 2.4365 | 10.6 | (2,0,2) |
| 38.42 | 2.3432 | 13.7 | (2,2,0) |
| 38.70 | 2.3266 | 2.0 | (2,1,2) |
| 39.13 | 2.3022 | 3.8 | (1,3,1) |
| 39.81 | 2.2646 | 26.8 | (2,2,1) |
| 42.61 | 2.1218 | 12.5 | (0,1,4) |
| 43.13 | 2.0976 | 9.1 | (1,3,2) |
| 43.75 | 2.0691 | 2.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-3.49377
eV/atom
Energy/atom
-14.17914
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-14.1791
eV/atom
Volume/atom
12.62
ų
c/a Ratio
1.5078
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3750
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.598
Family
O-rich Multi-Component
Matrix Element
O · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295643
Reference Citation
The crystal structure and related material properties of LaTi2O5 were obtained from the Materials Project database (MP-ID: mp-3295643, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LaTi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84724741
_cell_length_b 7.83629016
_cell_length_c 8.81636681
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTi2O5
_chemical_formula_sum 'La4 Ti8 O20'
_cell_volume 403.97233962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.35412057 0.67213521 1.0
La La1 1 0.00000000 0.64587943 0.32786479 1.0
La La2 1 0.00000000 0.85412057 0.82786479 1.0
La La3 1 0.00000000 0.14587943 0.17213521 1.0
Ti Ti4 1 0.50000000 0.11416834 0.85822937 1.0
Ti Ti5 1 0.50000000 0.88583166 0.14177063 1.0
Ti Ti6 1 0.50000000 0.61416834 0.64177063 1.0
Ti Ti7 1 0.50000000 0.38583166 0.35822937 1.0
Ti Ti8 1 0.25622093 0.50000000 0.00000000 1.0
Ti Ti9 1 0.74377907 0.00000000 0.50000000 1.0
Ti Ti10 1 0.74377907 0.50000000 0.00000000 1.0
Ti Ti11 1 0.25622093 0.00000000 0.50000000 1.0
O O12 1 0.25862750 0.90151611 0.28853093 1.0
O O13 1 0.25862750 0.09848389 0.71146907 1.0
O O14 1 0.74137250 0.40151611 0.21146907 1.0
O O15 1 0.74137250 0.59848389 0.78853093 1.0
O O16 1 0.74137250 0.09848389 0.71146907 1.0
O O17 1 0.74137250 0.90151611 0.28853093 1.0
O O18 1 0.25862750 0.59848389 0.78853093 1.0
O O19 1 0.25862750 0.40151611 0.21146907 1.0
O O20 1 0.50000000 0.33229244 0.92457781 1.0
O O21 1 0.50000000 0.66770756 0.07542219 1.0
O O22 1 0.50000000 0.83229244 0.57542219 1.0
O O23 1 0.50000000 0.16770756 0.42457781 1.0
O O24 1 0.28362582 0.00000000 0.00000000 1.0
O O25 1 0.71637418 0.50000000 0.50000000 1.0
O O26 1 0.71637418 0.00000000 0.00000000 1.0
O O27 1 0.28362582 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.15810067 0.44742193 1.0
O O29 1 0.00000000 0.84189933 0.55257807 1.0
O O30 1 0.00000000 0.65810067 0.05257807 1.0
O O31 1 0.00000000 0.34189933 0.94742193 1.0
