LiLaTiO4
Elasticity Data ELAMP-ID: mp-6521 · Space group: P4/nmm (#129)
Basic Information
Formula
LiLaTiO4
MP-ID
mp-6521
Elements
4
Sites
14
Density
4.8626
g/cm³
Volume
176.01
ų
Cell a
3.7759
Å
Cell b
3.7759
Å
Cell c
12.3450
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 7.16 | 12.3450 | 100.0 | (0,0,1) |
| 14.35 | 6.1725 | 4.9 | (0,0,2) |
| 21.60 | 4.1150 | 3.9 | (0,0,3) |
| 24.66 | 3.6108 | 3.8 | (1,0,1) |
| 27.70 | 3.2211 | 79.5 | (1,0,2) |
| 28.93 | 3.0863 | 4.1 | (0,0,4) |
| 32.17 | 2.7822 | 25.5 | (1,0,3) |
| 33.56 | 2.6700 | 30.4 | (1,1,0) |
| 34.36 | 2.6097 | 15.6 | (1,1,1) |
| 36.39 | 2.4690 | 12.3 | (0,0,5) |
| 40.26 | 2.2398 | 2.7 | (1,1,3) |
| 43.81 | 2.0665 | 9.8 | (1,0,5) |
| 44.01 | 2.0575 | 1.7 | (0,0,6) |
| 44.89 | 2.0192 | 19.6 | (1,1,4) |
| 48.20 | 1.8880 | 20.8 | (2,0,0) |
| 48.80 | 1.8663 | 4.5 | (2,0,1) |
| 50.34 | 1.8128 | 15.0 | (1,1,5) |
| 50.52 | 1.8067 | 3.7 | (1,0,6) |
| 51.84 | 1.7636 | 1.4 | (0,0,7) |
| 53.39 | 1.7160 | 1.5 | (2,0,3) |
| 54.88 | 1.6731 | 1.3 | (2,1,1) |
| 56.50 | 1.6288 | 21.1 | (2,1,2) |
| 57.20 | 1.6105 | 3.0 | (2,0,4) |
| 57.69 | 1.5979 | 8.2 | (1,0,7) |
Energy Properties
Formation Energy/atom
-3.45174
eV/atom
Energy/atom
-8.38492
eV/atom
Energy above Hull
0.0288
eV/atom
Uncorrected Energy
-7.9924
eV/atom
Volume/atom
12.57
ų
c/a Ratio
3.2694
Electronic Properties
Metallic
Non-metal
Band Gap
2.264
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
122.869
GPa
GVRH
53.816
GPa
Young's Modulus E
140.880
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.283
Vickers Hardness Est.
4.837
GPa
Ductility
Brittle
Anisotropy
1.788
Lame λ
86.992
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7880
Homogeneous Poisson ν
0.3090
Debye Temperature
523.7
K
Sound Velocity
3,720.1
m/s
Homogeneity
0.3090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6521
Reference Citation
The crystal structure and related material properties of LiLaTiO4 were obtained from the Materials Project database (MP-ID: mp-6521, 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_LiLaTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77593800
_cell_length_b 3.77593800
_cell_length_c 12.34503300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaTiO4
_chemical_formula_sum 'Li2 La2 Ti2 O8'
_cell_volume 176.01187305
_cell_formula_units_Z 2
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
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.11709800 1.0
La La3 1 0.50000000 0.00000000 0.88290200 1.0
Ti Ti4 1 0.00000000 0.50000000 0.70602700 1.0
Ti Ti5 1 0.50000000 0.00000000 0.29397300 1.0
O O6 1 0.00000000 0.50000000 0.92503300 1.0
O O7 1 0.50000000 0.00000000 0.07496700 1.0
O O8 1 0.00000000 0.50000000 0.56068100 1.0
O O9 1 0.50000000 0.00000000 0.43931900 1.0
O O10 1 0.00000000 0.00000000 0.74549600 1.0
O O11 1 0.50000000 0.50000000 0.74549600 1.0
O O12 1 0.50000000 0.50000000 0.25450400 1.0
O O13 1 0.00000000 0.00000000 0.25450400 1.0
