Li4Ti3CrO8

High-Entropy Materials HEA

MP-ID: mp-756669 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Ti3CrO8

MP-ID

mp-756669

Elements

Sites

Density

3.9409

g/cm³

Volume

148.05

Å³

Cell a

6.0105

Cell b

6.0105

Cell c

6.0105

α Angle

58.44

β Angle

58.44

γ Angle

58.44

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.87	4.9647	100.0	(1,1,1)
35.85	2.5047	39.6	(1,1,-1)
36.19	2.4824	3.3	(2,2,2)
37.40	2.4048	8.6	(2,0,0)
43.10	2.0988	90.7	(2,2,0)
47.00	1.9332	4.7	(1,1,3)
47.00	1.9332	9.3	(3,1,1)
55.53	1.6549	2.2	(3,3,3)
56.40	1.6313	8.5	(3,1,3)
56.40	1.6313	4.2	(3,3,1)
61.77	1.5018	8.4	(2,2,4)
61.77	1.5018	16.8	(4,2,2)
63.41	1.4670	23.5	(2,0,-2)
66.46	1.4069	4.2	(1,-1,3)
66.46	1.4069	8.3	(3,1,-1)
73.74	1.2849	1.8	(4,4,2)
75.04	1.2659	3.6	(3,-1,-1)
75.24	1.2629	1.1	(2,0,4)
75.24	1.2629	2.2	(4,2,0)
75.99	1.2524	1.6	(2,2,-2)
76.80	1.2412	3.8	(4,4,4)
79.76	1.2024	3.6	(0,0,4)
79.76	1.2024	7.1	(4,0,0)
80.35	1.1949	1.5	(3,3,5)

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Energy Properties

Formation Energy/atom

-2.79198

eV/atom

Energy/atom

-7.82691

eV/atom

Energy above Hull

0.1023

eV/atom

Uncorrected Energy

-7.3585

eV/atom

Volume/atom

9.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3934

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.0840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.382%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1027

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhmt aaadxibu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756669

Reference Citation

The crystal structure and related material properties of Li4Ti3CrO8 were obtained from the Materials Project database (MP-ID: mp-756669, 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_Li4Ti3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01048402
_cell_length_b   6.01048402
_cell_length_c   6.01048471
_cell_angle_alpha   58.43716025
_cell_angle_beta   58.43716025
_cell_angle_gamma   58.43716138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3CrO8
_chemical_formula_sum   'Li4 Ti3 Cr1 O8'
_cell_volume   148.04603898
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li3  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti4  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti5  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti6  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25408600  0.25408600  0.25408600  1.0
  O  O9  1  0.75637700  0.75637700  0.25343300  1.0
  O  O10  1  0.25343300  0.75637700  0.75637700  1.0
  O  O11  1  0.74591400  0.74591400  0.74591400  1.0
  O  O12  1  0.75637700  0.25343300  0.75637700  1.0
  O  O13  1  0.24362300  0.24362300  0.74656700  1.0
  O  O14  1  0.74656700  0.24362300  0.24362300  1.0
  O  O15  1  0.24362300  0.74656700  0.24362300  1.0

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