LiTi4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867613 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiTi4O8

MP-ID

mp-867613

Elements

Sites

Density

3.8804

g/cm³

Volume

419.04

Å³

Cell a

5.8008

Cell b

7.2503

Cell c

10.1875

α Angle

78.71

β Angle

88.53

γ Angle

85.84

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
12.48	7.0932	4.3	(0,1,0)
17.81	4.9809	39.2	(1,0,-1)
21.41	4.1506	59.5	(1,-1,-1)
22.19	4.0058	100.0	(1,1,-1)
25.11	3.5466	3.4	(0,2,0)
30.38	2.9419	66.4	(1,-2,-1)
31.51	2.8389	36.7	(1,2,-1)
35.69	2.5160	18.4	(2,0,2)
35.72	2.5138	18.6	(0,1,4)
35.75	2.5115	27.0	(1,-1,3)
35.77	2.5102	26.8	(1,2,3)
35.94	2.4988	10.1	(2,1,2)
35.96	2.4974	9.8	(0,0,4)
36.06	2.4904	11.0	(2,0,-2)
38.06	2.3644	5.0	(0,3,0)
38.77	2.3226	1.3	(2,1,-2)
39.86	2.2615	3.4	(2,-1,2)
39.90	2.2592	3.5	(0,2,4)
40.56	2.2244	27.6	(2,2,2)
40.56	2.2241	27.7	(0,1,-4)
41.66	2.1679	8.4	(1,-3,-1)
43.61	2.0753	10.3	(2,-2,-2)
44.18	2.0499	2.4	(1,-2,3)
44.21	2.0487	2.6	(1,3,3)

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Energy Properties

Formation Energy/atom

-3.33303

eV/atom

Energy/atom

-8.95415

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-8.5314

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

1.7562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0316

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9887

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-150.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaacespw aaadrnhr aaadzhvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867613

Reference Citation

The crystal structure and related material properties of LiTi4O8 were obtained from the Materials Project database (MP-ID: mp-867613, 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_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80080200
_cell_length_b   7.25030972
_cell_length_c   10.18749306
_cell_angle_alpha   78.71159913
_cell_angle_beta   88.52677694
_cell_angle_gamma   85.84285564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi4O8
_chemical_formula_sum   'Li3 Ti12 O24'
_cell_volume   419.03818399
_cell_formula_units_Z   3
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  0.99356000  0.42718800  0.93085300  1.0
  Li  Li1  1  0.25125100  0.57274700  0.31561000  1.0
  Li  Li2  1  0.50920300  0.57233800  0.57318900  1.0
  Ti  Ti3  1  0.74937300  0.00267900  0.75147300  1.0
  Ti  Ti4  1  0.00126600  0.98935700  0.00352100  1.0
  Ti  Ti5  1  0.25371900  0.01111700  0.24657200  1.0
  Ti  Ti6  1  0.49691200  0.00624500  0.49640800  1.0
  Ti  Ti7  1  0.73251000  0.31100200  0.20804900  1.0
  Ti  Ti8  1  0.97225500  0.30635500  0.45992300  1.0
  Ti  Ti9  1  0.22523300  0.30508000  0.70416400  1.0
  Ti  Ti10  1  0.48150200  0.30940100  0.95143100  1.0
  Ti  Ti11  1  0.51779200  0.68889500  0.04124700  1.0
  Ti  Ti12  1  0.77365600  0.69600500  0.29129300  1.0
  Ti  Ti13  1  0.01231000  0.69068300  0.55228400  1.0
  Ti  Ti14  1  0.27836400  0.69598700  0.79429200  1.0
  O  O15  1  0.97401900  0.13842100  0.15069600  1.0
  O  O16  1  0.47209200  0.13367000  0.65376900  1.0
  O  O17  1  0.22107700  0.13633800  0.40391400  1.0
  O  O18  1  0.72722600  0.13707700  0.90255500  1.0
  O  O19  1  0.71020100  0.19024800  0.39727100  1.0
  O  O20  1  0.96019300  0.18822100  0.64802100  1.0
  O  O21  1  0.46625800  0.19077400  0.14653600  1.0
  O  O22  1  0.20214800  0.20061300  0.89965600  1.0
  O  O23  1  0.71406500  0.45739600  0.01812600  1.0
  O  O24  1  0.97051400  0.45884000  0.27053600  1.0
  O  O25  1  0.46781800  0.45910700  0.76354000  1.0
  O  O26  1  0.22526500  0.46106000  0.51550400  1.0
  O  O27  1  0.53626800  0.54337200  0.23211100  1.0
  O  O28  1  0.78505100  0.54270100  0.48354400  1.0
  O  O29  1  0.03121800  0.54092500  0.73487200  1.0
  O  O30  1  0.27828300  0.54146600  0.97873800  1.0
  O  O31  1  0.78521000  0.80979400  0.10188600  1.0
  O  O32  1  0.04605100  0.79909800  0.35200400  1.0
  O  O33  1  0.29661700  0.79969700  0.59981400  1.0
  O  O34  1  0.54009600  0.81109900  0.85330100  1.0
  O  O35  1  0.77260400  0.86439700  0.59654800  1.0
  O  O36  1  0.52391500  0.85925000  0.34974600  1.0
  O  O37  1  0.27635700  0.86098100  0.09972200  1.0
  O  O38  1  0.02637100  0.86598100  0.84540300  1.0

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