Li6Ti7Cr5O24

High-Entropy Materials HEA

MP-ID: mp-774674 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li6Ti7Cr5O24

MP-ID

mp-774674

Elements

Sites

Density

3.7731

g/cm³

Volume

449.20

Å³

Cell a

5.9487

Cell b

5.9769

Cell c

13.3049

α Angle

102.82

β Angle

102.84

γ Angle

89.83

Space Group

P-1

Point Group

-1

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
18.17	4.8826	90.5	(0,1,1)
18.23	4.8661	96.3	(0,1,-2)
18.24	4.8639	97.0	(1,0,1)
18.28	4.8541	100.0	(1,0,-2)
35.18	2.5513	16.1	(1,2,0)
35.26	2.5452	15.1	(1,2,-3)
35.27	2.5447	14.4	(0,1,4)
35.27	2.5445	14.5	(1,-2,-1)
35.28	2.5442	15.2	(2,1,0)
35.32	2.5412	16.9	(1,-2,2)
35.32	2.5411	16.6	(1,0,4)
35.35	2.5391	12.4	(2,1,-3)
35.37	2.5377	12.0	(0,1,-5)
35.38	2.5369	15.3	(1,0,-5)
35.39	2.5365	12.2	(2,-1,1)
35.39	2.5361	15.5	(2,-1,-2)
36.82	2.4413	6.8	(0,2,2)
36.95	2.4331	6.6	(0,2,-4)
36.96	2.4320	6.6	(2,0,2)
37.04	2.4270	6.5	(2,0,-4)
42.83	2.1112	75.7	(2,2,-2)
42.95	2.1057	74.8	(0,0,6)
42.97	2.1051	74.9	(2,-2,0)
46.82	1.9404	3.2	(0,3,0)

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Energy Properties

Formation Energy/atom

-2.94603

eV/atom

Energy/atom

-8.51123

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-7.8807

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

2.2366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031170

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

1.1498

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5591

J/mol·K

Ω Parameter

0.0840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0339

smaller = more stable mixing

VEC

3.810

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-77.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8294

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzghc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774674

Reference Citation

The crystal structure and related material properties of Li6Ti7Cr5O24 were obtained from the Materials Project database (MP-ID: mp-774674, 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_Li6Ti7Cr5O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94868700
_cell_length_b   5.97691119
_cell_length_c   13.30492806
_cell_angle_alpha   102.81752046
_cell_angle_beta   102.83553082
_cell_angle_gamma   89.83365069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ti7Cr5O24
_chemical_formula_sum   'Li6 Ti7 Cr5 O24'
_cell_volume   449.20423116
_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  0.04146900  0.29035700  0.58248200  1.0
  Li  Li1  1  0.95853100  0.70964300  0.41751800  1.0
  Li  Li2  1  0.37624600  0.62444800  0.24940100  1.0
  Li  Li3  1  0.29171900  0.04386400  0.08287900  1.0
  Li  Li4  1  0.70828100  0.95613600  0.91712100  1.0
  Li  Li5  1  0.62375400  0.37555200  0.75059900  1.0
  Ti  Ti6  1  0.66733700  0.16581300  0.33619400  1.0
  Ti  Ti7  1  0.16835400  0.16704700  0.33475900  1.0
  Ti  Ti8  1  0.82718300  0.33322100  0.16572700  1.0
  Ti  Ti9  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti10  1  0.17281700  0.66677900  0.83427300  1.0
  Ti  Ti11  1  0.33266300  0.83418700  0.66380600  1.0
  Ti  Ti12  1  0.83164600  0.83295300  0.66524100  1.0
  Cr  Cr13  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr14  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr15  1  0.83537800  0.83303800  0.16668900  1.0
  Cr  Cr16  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr17  1  0.16462200  0.16696200  0.83331100  1.0
  O  O18  1  0.27681100  0.75571000  0.51054500  1.0
  O  O19  1  0.73372800  0.75489100  0.51086100  1.0
  O  O20  1  0.26627200  0.24510900  0.48913900  1.0
  O  O21  1  0.72318900  0.24429000  0.48945500  1.0
  O  O22  1  0.42026200  0.94563300  0.33943900  1.0
  O  O23  1  0.41999100  0.39209700  0.33960300  1.0
  O  O24  1  0.91188600  0.38787400  0.32483700  1.0
  O  O25  1  0.91411900  0.94171400  0.32730000  1.0
  O  O26  1  0.61307100  0.09345900  0.17622500  1.0
  O  O27  1  0.06437300  0.09420800  0.17692300  1.0
  O  O28  1  0.05581000  0.57283600  0.15723400  1.0
  O  O29  1  0.60802000  0.57564700  0.15973300  1.0
  O  O30  1  0.75943300  0.27669800  0.00908400  1.0
  O  O31  1  0.75908700  0.72629600  0.00778700  1.0
  O  O32  1  0.24056700  0.72330200  0.99091600  1.0
  O  O33  1  0.24091300  0.27370400  0.99221300  1.0
  O  O34  1  0.94419000  0.42716400  0.84276600  1.0
  O  O35  1  0.39198000  0.42435300  0.84026700  1.0
  O  O36  1  0.93562700  0.90579200  0.82307700  1.0
  O  O37  1  0.38692900  0.90654100  0.82377500  1.0
  O  O38  1  0.08588100  0.05828600  0.67270000  1.0
  O  O39  1  0.08811400  0.61212600  0.67516300  1.0
  O  O40  1  0.57973800  0.05436700  0.66056100  1.0
  O  O41  1  0.58000900  0.60790300  0.66039700  1.0

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