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LiLaTiO4

Elasticity Data ELA

MP-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
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

Related computation task IDs (3)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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