Li4TiO4

Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Li4TiO4

MP-ID

mp-9172

Elements

Sites

Density

2.6246

g/cm³

Volume

176.68

Å³

Cell a

5.3860

Cell b

5.3860

Cell c

6.1053

α Angle

90.00

β Angle

90.00

γ Angle

93.97

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.1336

Electronic Properties

Metallic

Non-metal

Band Gap

4.557

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.937

GPa

G_VRH

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 A^U

0.0830

Homogeneous Poisson ν

0.2690

Debye Temperature

773.6

Sound Velocity

4,536.1

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (4)

aaabndvn aaadjstx aaadtgbh aaaelrru

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

3D Crystal Structure Rendering

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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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