LiTi2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977334 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiTi2O4

MP-ID

mp-977334

Elements

Sites

Density

3.8507

g/cm³

Volume

287.50

Å³

Cell a

3.8511

Cell b

8.2463

Cell c

9.0530

α Angle

89.96

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
19.61	4.5265	1.6	(0,0,2)
23.71	3.7532	35.3	(0,2,1)
23.72	3.7514	44.1	(0,2,-1)
25.13	3.5437	100.0	(1,0,1)
27.40	3.2555	2.1	(1,1,-1)
32.58	2.7488	1.1	(0,3,0)
34.08	2.6307	1.2	(0,3,1)
36.90	2.4359	11.0	(0,2,3)
36.92	2.4344	8.4	(0,2,-3)
37.63	2.3905	6.2	(1,2,2)
37.64	2.3896	6.3	(1,2,-2)
37.88	2.3753	3.7	(1,0,3)
39.83	2.2632	50.6	(0,0,4)
41.57	2.1722	1.2	(1,3,1)
43.92	2.0616	41.4	(0,4,0)
47.20	1.9255	36.0	(2,0,0)
51.26	1.7822	11.9	(1,4,1)
51.27	1.7818	8.5	(1,4,-1)
51.83	1.7641	2.2	(1,2,4)
51.85	1.7633	1.2	(1,2,-4)
53.49	1.7132	6.1	(2,2,1)
53.49	1.7131	7.7	(2,2,-1)
55.41	1.6582	2.1	(0,2,5)
55.44	1.6574	2.7	(0,2,-5)

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Energy Properties

Formation Energy/atom

-3.21396

eV/atom

Energy/atom

-8.56993

eV/atom

Energy above Hull

0.0323

eV/atom

Uncorrected Energy

-8.1774

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

2.3508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0136

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0470

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-128.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaacynwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977334

Reference Citation

The crystal structure and related material properties of LiTi2O4 were obtained from the Materials Project database (MP-ID: mp-977334, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85105100
_cell_length_b   8.24631700
_cell_length_c   9.05297884
_cell_angle_alpha   89.96343137
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2O4
_chemical_formula_sum   'Li4 Ti8 O16'
_cell_volume   287.49527588
_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
  Li  Li0  1  0.25000000  0.49674000  0.90179500  1.0
  Li  Li1  1  0.75000000  0.50326000  0.09820500  1.0
  Li  Li2  1  0.75000000  0.75071600  0.40781400  1.0
  Li  Li3  1  0.25000000  0.24928400  0.59218600  1.0
  Ti  Ti4  1  0.25000000  0.77566000  0.13024300  1.0
  Ti  Ti5  1  0.25000000  0.23818200  0.14185500  1.0
  Ti  Ti6  1  0.25000000  0.48705600  0.35986600  1.0
  Ti  Ti7  1  0.25000000  0.00989000  0.36297100  1.0
  Ti  Ti8  1  0.75000000  0.99011000  0.63702900  1.0
  Ti  Ti9  1  0.75000000  0.51294400  0.64013400  1.0
  Ti  Ti10  1  0.75000000  0.76181800  0.85814500  1.0
  Ti  Ti11  1  0.75000000  0.22434000  0.86975700  1.0
  O  O12  1  0.25000000  0.74148600  0.89966800  1.0
  O  O13  1  0.25000000  0.25346600  0.90361100  1.0
  O  O14  1  0.75000000  0.74653400  0.09638900  1.0
  O  O15  1  0.75000000  0.25851400  0.10033200  1.0
  O  O16  1  0.25000000  0.00240100  0.14083500  1.0
  O  O17  1  0.25000000  0.50107800  0.14501300  1.0
  O  O18  1  0.25000000  0.74897400  0.34240000  1.0
  O  O19  1  0.25000000  0.25158000  0.36436500  1.0
  O  O20  1  0.75000000  0.50750900  0.39953000  1.0
  O  O21  1  0.75000000  0.99224100  0.40181000  1.0
  O  O22  1  0.25000000  0.00775900  0.59819000  1.0
  O  O23  1  0.25000000  0.49249100  0.60047000  1.0
  O  O24  1  0.75000000  0.74842000  0.63563500  1.0
  O  O25  1  0.75000000  0.25102600  0.65760000  1.0
  O  O26  1  0.75000000  0.49892200  0.85498700  1.0
  O  O27  1  0.75000000  0.99759900  0.85916500  1.0

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