LiTi2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780233 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiTi2O4

MP-ID

mp-780233

Elements

Sites

Density

3.4275

g/cm³

Volume

565.24

Å³

Cell a

7.8663

Cell b

7.8868

Cell c

10.6502

α Angle

99.16

β Angle

87.27

γ Angle

119.87

Space Group

Point Group

Crystal System

Triclinic

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
16.88	5.2535	100.0	(0,0,2)
34.13	2.6268	2.3	(0,0,4)
35.20	2.5499	4.3	(2,1,-1)
35.21	2.5486	4.4	(1,-3,0)
35.35	2.5394	4.6	(3,-2,1)
36.59	2.4558	6.0	(1,-3,2)
36.67	2.4507	5.8	(3,-2,-1)
36.70	2.4488	5.9	(2,1,1)
37.57	2.3939	2.2	(2,1,-2)
37.65	2.3890	2.1	(1,-3,-1)
37.80	2.3800	2.3	(3,-2,2)
40.22	2.2422	2.4	(1,-3,3)
40.27	2.2394	2.4	(3,-2,-2)
40.38	2.2338	2.4	(2,1,2)
41.72	2.1652	7.1	(2,1,-3)
41.85	2.1588	7.1	(1,-3,-2)
42.00	2.1511	7.0	(3,-2,3)
45.36	1.9995	6.5	(1,-3,4)
45.38	1.9984	6.4	(3,-2,-3)
45.55	1.9914	6.3	(2,1,3)
53.87	1.7018	4.2	(2,1,-5)
54.07	1.6960	4.2	(1,-3,-4)
54.24	1.6913	4.2	(3,-2,5)
58.90	1.5679	3.5	(3,-2,-5)

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Energy Properties

Formation Energy/atom

-3.14798

eV/atom

Energy/atom

-8.50394

eV/atom

Energy above Hull

0.0982

eV/atom

Uncorrected Energy

-8.1114

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

1.3539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012390

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

0.497

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaedqfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780233

Reference Citation

The crystal structure and related material properties of LiTi2O4 were obtained from the Materials Project database (MP-ID: mp-780233, 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   7.86625600
_cell_length_b   7.88679124
_cell_length_c   10.65016437
_cell_angle_alpha   99.16267123
_cell_angle_beta   87.27113964
_cell_angle_gamma   119.87292103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2O4
_chemical_formula_sum   'Li7 Ti14 O28'
_cell_volume   565.24260277
_cell_formula_units_Z   7
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  0.04256300  0.18238800  0.78130400  1.0
  Li  Li1  1  0.31987900  0.61224300  0.77759900  1.0
  Li  Li2  1  0.60686900  0.05312300  0.78120300  1.0
  Li  Li3  1  0.74578000  0.54531300  0.73742900  1.0
  Li  Li4  1  0.25193200  0.24999900  0.22115200  1.0
  Li  Li5  1  0.58969900  0.96007100  0.26391600  1.0
  Li  Li6  1  0.95980700  0.80574300  0.22100100  1.0
  Ti  Ti7  1  0.22725700  0.08052200  0.50411400  1.0
  Ti  Ti8  1  0.05532100  0.34957800  0.49630600  1.0
  Ti  Ti9  1  0.35167900  0.78011700  0.49688300  1.0
  Ti  Ti10  1  0.64405300  0.21756300  0.50316300  1.0
  Ti  Ti11  1  0.93012400  0.64369700  0.49574700  1.0
  Ti  Ti12  1  0.50106200  0.50406600  0.49541700  1.0
  Ti  Ti13  1  0.78696300  0.92148100  0.50448200  1.0
  Ti  Ti14  1  0.14678300  0.72021200  0.99534200  1.0
  Ti  Ti15  1  0.41776000  0.13225100  0.99635800  1.0
  Ti  Ti16  1  0.70008700  0.56009400  0.00664800  1.0
  Ti  Ti17  1  0.28876300  0.43672900  0.00778300  1.0
  Ti  Ti18  1  0.58555700  0.85727000  0.99498400  1.0
  Ti  Ti19  1  0.86170000  0.29834500  0.01746900  1.0
  Ti  Ti20  1  0.99051700  0.98975600  0.99154000  1.0
  O  O21  1  0.22915500  0.16857500  0.89929900  1.0
  O  O22  1  0.09327600  0.44842700  0.89873300  1.0
  O  O23  1  0.38189300  0.87554500  0.88861500  1.0
  O  O24  1  0.66255300  0.30493200  0.90313000  1.0
  O  O25  1  0.93363600  0.72710800  0.89922000  1.0
  O  O26  1  0.51602800  0.59133400  0.89448100  1.0
  O  O27  1  0.80863300  0.03936300  0.89271900  1.0
  O  O28  1  0.17250900  0.85697400  0.59297200  1.0
  O  O29  1  0.46192000  0.29384700  0.60168800  1.0
  O  O30  1  0.74283000  0.70736100  0.60367800  1.0
  O  O31  1  0.03194000  0.14635600  0.60103400  1.0
  O  O32  1  0.31638800  0.57208900  0.59755000  1.0
  O  O33  1  0.60000000  0.99996800  0.60159800  1.0
  O  O34  1  0.88373000  0.43276900  0.60428900  1.0
  O  O35  1  0.11710000  0.57173200  0.40282900  1.0
  O  O36  1  0.40580300  0.00012600  0.39985400  1.0
  O  O37  1  0.68585000  0.43009900  0.40362500  1.0
  O  O38  1  0.97186400  0.86092300  0.40049300  1.0
  O  O39  1  0.25391500  0.28249500  0.40056500  1.0
  O  O40  1  0.54466500  0.72458100  0.40049400  1.0
  O  O41  1  0.82104400  0.13582100  0.39937500  1.0
  O  O42  1  0.18744900  0.97724100  0.10339800  1.0
  O  O43  1  0.47103700  0.39188600  0.10449300  1.0
  O  O44  1  0.05713200  0.25822100  0.10177500  1.0
  O  O45  1  0.34686300  0.69854000  0.09495900  1.0
  O  O46  1  0.62415600  0.11135900  0.09877100  1.0
  O  O47  1  0.91690500  0.55997500  0.10364500  1.0
  O  O48  1  0.77022100  0.83230900  0.10599700  1.0

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