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Li4TiO4

Elasticity Data ELA

MP-ID: mp-9172 · Space group: Cmcm (#63)

Basic Information

Formula
Li4TiO4
MP-ID
mp-9172
Elements
3
Sites
18
Density
2.6246
g/cm³
Volume
176.68
ų
Cell a
5.3860
Å
Cell b
5.3860
Å
Cell c
6.1053
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
93.97
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.50 5.3730 35.9 (1,0,0)
22.04 4.0335 100.0 (1,0,1)
22.58 3.9381 41.3 (1,-1,0)
24.22 3.6742 3.8 (1,1,0)
28.35 3.1481 58.3 (1,1,1)
29.26 3.0527 20.9 (0,0,2)
33.35 2.6865 70.5 (2,0,0)
33.77 2.6542 67.7 (1,0,2)
36.54 2.4590 22.8 (2,0,1)
37.27 2.4127 1.0 (1,-1,2)
38.34 2.3480 2.7 (1,1,2)
38.49 2.3390 3.5 (2,1,0)
39.32 2.2916 31.2 (2,-1,1)
41.34 2.1842 4.7 (2,1,1)
46.10 1.9691 12.3 (2,-2,0)
47.79 1.9032 10.5 (1,0,3)
49.07 1.8566 27.2 (2,1,2)
50.99 1.7910 3.1 (3,0,0)
51.32 1.7803 9.2 (1,1,3)
52.74 1.7355 3.6 (3,-1,0)
53.31 1.7186 1.4 (3,0,1)
55.01 1.6694 12.7 (3,-1,1)
55.17 1.6649 5.3 (3,1,0)
55.54 1.6547 1.5 (2,-2,2)
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Energy Properties

Formation Energy/atom
-2.70754
eV/atom
Energy/atom
-6.63233
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7664
eV/atom
Volume/atom
9.82
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.557
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
79.937
GPa
GVRH
43.617
GPa
Young's Modulus E
110.714
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.833
Vickers Hardness Est.
5.962
GPa
Ductility
Brittle
Anisotropy
0.083
Lame λ
50.859
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0830
Homogeneous Poisson ν
0.2690
Debye Temperature
773.6
K
Sound Velocity
4,536.1
m/s
Homogeneity
0.2690

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9172
Reference Citation

The crystal structure and related material properties of Li4TiO4 were obtained from the Materials Project database (MP-ID: mp-9172, 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_Li4TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38594575
_cell_length_b   5.38594588
_cell_length_c   6.10530546
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.97097094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiO4
_chemical_formula_sum   'Li8 Ti2 O8'
_cell_volume   176.68003549
_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  0.15873388  0.84126612  -0.00000000  1.0
  Li  Li1  1  0.84126612  0.15873388  0.50000000  1.0
  Li  Li2  1  0.84126612  0.15873388  -0.00000000  1.0
  Li  Li3  1  0.15873388  0.84126612  0.50000000  1.0
  Li  Li4  1  0.58522393  0.87822824  0.25000000  1.0
  Li  Li5  1  0.41477607  0.12177176  0.75000000  1.0
  Li  Li6  1  0.87822824  0.58522393  0.25000000  1.0
  Li  Li7  1  0.12177176  0.41477607  0.75000000  1.0
  Ti  Ti8  1  0.34143028  0.34143028  0.25000000  1.0
  Ti  Ti9  1  0.65856972  0.65856972  0.75000000  1.0
  O  O10  1  0.27071655  0.66892913  0.25000000  1.0
  O  O11  1  0.72928345  0.33107087  0.75000000  1.0
  O  O12  1  0.20278088  0.20278088  0.00041859  1.0
  O  O13  1  0.79721912  0.79721912  0.50041859  1.0
  O  O14  1  0.20278088  0.20278088  0.49958141  1.0
  O  O15  1  0.79721912  0.79721912  0.99958141  1.0
  O  O16  1  0.66892913  0.27071655  0.25000000  1.0
  O  O17  1  0.33107087  0.72928345  0.75000000  1.0
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