Li4Ti3Cr3(CuO8)2

High-Entropy Materials HEA

MP-ID: mp-756425 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ti3Cr3(CuO8)2

MP-ID

mp-756425

Elements

Sites

Density

4.1334

g/cm³

Volume

285.41

Å³

Cell a

5.8070

Cell b

5.8400

Cell c

9.7446

α Angle

90.03

β Angle

89.81

γ Angle

120.27

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
18.21	4.8723	100.0	(0,0,2)
19.78	4.4879	38.0	(1,-1,1)
19.81	4.4817	35.2	(0,1,1)
19.82	4.4795	28.2	(1,-1,-1)
19.83	4.4770	28.2	(0,1,-1)
19.88	4.4657	37.6	(1,0,1)
19.94	4.4529	22.7	(1,0,-1)
25.37	3.5104	8.8	(1,-1,2)
25.40	3.5065	9.7	(0,1,2)
25.43	3.5024	12.0	(1,-1,-2)
25.43	3.5021	11.3	(0,1,-2)
25.44	3.5009	9.8	(1,0,2)
25.53	3.4885	12.7	(1,0,-2)
30.62	2.9200	2.0	(1,-2,0)
30.80	2.9034	2.0	(2,-1,0)
30.83	2.8998	1.9	(1,1,0)
32.75	2.7347	13.1	(1,-1,3)
32.78	2.7325	13.3	(0,1,3)
32.80	2.7307	15.3	(1,0,3)
32.81	2.7293	13.2	(0,1,-3)
32.82	2.7290	12.3	(1,-1,-3)
32.91	2.7219	15.5	(1,0,-3)
35.55	2.5250	8.9	(2,-2,0)
35.60	2.5219	7.8	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.36246

eV/atom

Energy/atom

-7.63557

eV/atom

Energy above Hull

0.1134

eV/atom

Uncorrected Energy

-7.0288

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

1.6781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8659

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020550

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0139

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegajg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756425

Reference Citation

The crystal structure and related material properties of Li4Ti3Cr3(CuO8)2 were obtained from the Materials Project database (MP-ID: mp-756425, 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_Li4Ti3Cr3(CuO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80697499
_cell_length_b   5.84004026
_cell_length_c   9.74456707
_cell_angle_alpha   90.03387299
_cell_angle_beta   89.80788268
_cell_angle_gamma   120.26969723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(CuO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 Cu2 O16'
_cell_volume   285.41020498
_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  0.33862500  0.66748100  0.89583300  1.0
  Li  Li1  1  0.98863600  0.99564500  0.99678200  1.0
  Li  Li2  1  0.99685500  0.99807900  0.49835500  1.0
  Li  Li3  1  0.66745700  0.33485000  0.39584800  1.0
  Ti  Ti4  1  0.16906500  0.83184700  0.21472700  1.0
  Ti  Ti5  1  0.17097400  0.33830600  0.21613300  1.0
  Ti  Ti6  1  0.34227600  0.15976100  0.72424500  1.0
  Cr  Cr7  1  0.66056300  0.83184900  0.21412000  1.0
  Cr  Cr8  1  0.83156900  0.65807000  0.71140500  1.0
  Cr  Cr9  1  0.84412100  0.18080700  0.70694300  1.0
  Cu  Cu10  1  0.32920300  0.66665100  0.49518700  1.0
  Cu  Cu11  1  0.66800400  0.33380700  0.99280400  1.0
  O  O12  1  0.15532000  0.83679600  0.60523800  1.0
  O  O13  1  0.03123000  0.51672800  0.33015400  1.0
  O  O14  1  0.33094100  0.66571000  0.10231900  1.0
  O  O15  1  0.99602000  0.99841200  0.31619300  1.0
  O  O16  1  0.99484300  0.99852600  0.81336300  1.0
  O  O17  1  0.15524600  0.32137800  0.60501900  1.0
  O  O18  1  0.49018500  0.96788300  0.32849100  1.0
  O  O19  1  0.48896600  0.52332800  0.32944500  1.0
  O  O20  1  0.31453500  0.15764100  0.10516100  1.0
  O  O21  1  0.68564100  0.84465100  0.61263600  1.0
  O  O22  1  0.52439500  0.48765800  0.82872900  1.0
  O  O23  1  0.52318200  0.03465000  0.83003900  1.0
  O  O24  1  0.66799400  0.33327200  0.60354300  1.0
  O  O25  1  0.83246400  0.68068500  0.10649000  1.0
  O  O26  1  0.96884500  0.48307500  0.82198200  1.0
  O  O27  1  0.83284900  0.15275400  0.10665500  1.0

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