Li24Ti5Cr7O36

High-Entropy Materials HEA

MP-ID: mp-768532 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li24Ti5Cr7O36

MP-ID

mp-768532

Elements

Sites

Density

3.4882

g/cm³

Volume

640.69

Å³

Cell a

5.0487

Cell b

5.0600

Cell c

28.9359

α Angle

89.70

β Angle

89.72

γ Angle

60.08

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
18.40	4.8226	100.0	(0,0,6)
20.29	4.3759	20.4	(1,0,0)
21.19	4.1932	17.2	(0,1,-2)
21.25	4.1812	17.7	(1,1,-2)
23.69	3.7559	12.0	(0,1,4)
23.70	3.7535	12.6	(1,1,4)
27.49	3.2447	7.7	(1,0,6)
27.56	3.2366	7.8	(1,0,-6)
32.13	2.7858	3.9	(0,1,-8)
32.20	2.7797	3.8	(1,1,-8)
36.01	2.4944	11.1	(1,2,2)
36.04	2.4923	11.6	(1,-1,2)
36.15	2.4847	11.2	(2,1,-2)
37.15	2.4200	2.0	(1,1,10)
37.17	2.4190	1.9	(0,1,10)
37.29	2.4113	1.1	(0,0,12)
42.77	2.1141	1.3	(1,0,12)
42.87	2.1096	1.3	(1,0,-12)
43.15	2.0966	1.2	(0,2,-4)
43.28	2.0906	1.0	(2,2,-4)
43.55	2.0783	38.0	(1,2,8)
43.67	2.0729	38.0	(1,-1,8)
43.83	2.0653	37.4	(2,1,-8)
45.48	1.9944	1.3	(2,0,6)

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Energy Properties

Formation Energy/atom

-2.53749

eV/atom

Energy/atom

-7.13457

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-6.5967

eV/atom

Volume/atom

8.90

Å³

c/a Ratio

5.7314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9792

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021820

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

1.1246

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3500

J/mol·K

Ω Parameter

0.1640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1447

smaller = more stable mixing

VEC

3.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8112

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabufwr aaaedjxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768532

Reference Citation

The crystal structure and related material properties of Li24Ti5Cr7O36 were obtained from the Materials Project database (MP-ID: mp-768532, 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_Li24Ti5Cr7O36
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04865400
_cell_length_b   5.06000124
_cell_length_c   28.93585695
_cell_angle_alpha   89.69597343
_cell_angle_beta   89.72273793
_cell_angle_gamma   60.08247704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li24Ti5Cr7O36
_chemical_formula_sum   'Li24 Ti5 Cr7 O36'
_cell_volume   640.68720020
_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  0.49169000  0.16959100  0.33326100  1.0
  Li  Li1  1  0.49863900  0.16844100  0.08341300  1.0
  Li  Li2  1  0.17885000  0.49113700  0.16654700  1.0
  Li  Li3  1  0.49675100  0.83632200  0.66668300  1.0
  Li  Li4  1  0.50188000  0.83432300  0.41662800  1.0
  Li  Li5  1  0.49244100  0.83545300  0.16676500  1.0
  Li  Li6  1  0.18333600  0.16205700  0.49992200  1.0
  Li  Li7  1  0.49671200  0.50018400  0.00015100  1.0
  Li  Li8  1  0.49853400  0.49800100  0.75000700  1.0
  Li  Li9  1  0.48920200  0.50376200  0.49992800  1.0
  Li  Li10  1  0.82418100  0.83488700  0.00029000  1.0
  Li  Li11  1  0.17542600  0.82089000  0.83315100  1.0
  Li  Li12  1  0.49985100  0.16683200  0.83334600  1.0
  Li  Li13  1  0.18074600  0.82580100  0.33311900  1.0
  Li  Li14  1  0.82516100  0.50617200  0.33342800  1.0
  Li  Li15  1  0.18180200  0.49753900  0.66675900  1.0
  Li  Li16  1  0.82068400  0.16710500  0.66667900  1.0
  Li  Li17  1  0.82468600  0.17720600  0.16672500  1.0
  Li  Li18  1  0.18028700  0.16336300  0.00018000  1.0
  Li  Li19  1  0.50084800  0.49993000  0.24995600  1.0
  Li  Li20  1  0.82450600  0.83487100  0.49993900  1.0
  Li  Li21  1  0.49667600  0.16891800  0.58329400  1.0
  Li  Li22  1  0.82489800  0.51203100  0.83357100  1.0
  Li  Li23  1  0.50169100  0.83542000  0.91675600  1.0
  Ti  Ti24  1  0.83140600  0.83545500  0.24994000  1.0
  Ti  Ti25  1  0.83852700  0.49641500  0.58346300  1.0
  Ti  Ti26  1  0.83298500  0.16401400  0.91639800  1.0
  Ti  Ti27  1  0.83219700  0.16403600  0.41642500  1.0
  Ti  Ti28  1  0.16688800  0.16956600  0.75019900  1.0
  Cr  Cr29  1  0.16345800  0.16708600  0.24991800  1.0
  Cr  Cr30  1  0.16208500  0.83617100  0.58315800  1.0
  Cr  Cr31  1  0.83037800  0.50539100  0.08346700  1.0
  Cr  Cr32  1  0.16717900  0.50211000  0.91716300  1.0
  Cr  Cr33  1  0.83279300  0.83118000  0.74971100  1.0
  Cr  Cr34  1  0.16327000  0.83335200  0.08326400  1.0
  Cr  Cr35  1  0.16645700  0.50225900  0.41677500  1.0
  O  O36  1  0.49976900  0.14445600  0.21114200  1.0
  O  O37  1  0.49375300  0.86038700  0.28815600  1.0
  O  O38  1  0.49572200  0.81095400  0.54535700  1.0
  O  O39  1  0.14584500  0.52483900  0.04573100  1.0
  O  O40  1  0.14593600  0.49565000  0.28706400  1.0
  O  O41  1  0.49521700  0.52662600  0.62137700  1.0
  O  O42  1  0.86004900  0.80266900  0.12080000  1.0
  O  O43  1  0.49225700  0.47899800  0.87867000  1.0
  O  O44  1  0.14614200  0.19354200  0.37943800  1.0
  O  O45  1  0.14284500  0.16944900  0.62150200  1.0
  O  O46  1  0.13804700  0.17011600  0.12055400  1.0
  O  O47  1  0.85982000  0.49542800  0.21233900  1.0
  O  O48  1  0.50428500  0.18582400  0.95597200  1.0
  O  O49  1  0.85999800  0.47759400  0.45408100  1.0
  O  O50  1  0.14047000  0.85536700  0.71270000  1.0
  O  O51  1  0.14615500  0.85991300  0.21229100  1.0
  O  O52  1  0.14856300  0.82282900  0.95430200  1.0
  O  O53  1  0.14782700  0.82315500  0.45394700  1.0
  O  O54  1  0.86302900  0.15784400  0.54559700  1.0
  O  O55  1  0.86535200  0.16380500  0.04607900  1.0
  O  O56  1  0.85427600  0.13995400  0.78728700  1.0
  O  O57  1  0.85720500  0.14282700  0.28769000  1.0
  O  O58  1  0.14419300  0.52013200  0.54524100  1.0
  O  O59  1  0.50638200  0.80070400  0.04536500  1.0
  O  O60  1  0.14753200  0.49605500  0.78794600  1.0
  O  O61  1  0.85288900  0.83709800  0.87890300  1.0
  O  O62  1  0.85393800  0.83672000  0.37845500  1.0
  O  O63  1  0.86234000  0.81278200  0.62080300  1.0
  O  O64  1  0.49276000  0.52996300  0.12164600  1.0
  O  O65  1  0.14583000  0.19342600  0.87948800  1.0
  O  O66  1  0.49241800  0.47917100  0.37837700  1.0
  O  O67  1  0.85271900  0.51065100  0.71241900  1.0
  O  O68  1  0.86094600  0.47716900  0.95422600  1.0
  O  O69  1  0.50347000  0.18566700  0.45548800  1.0
  O  O70  1  0.49691800  0.14716000  0.71105900  1.0
  O  O71  1  0.50800500  0.85380100  0.78812800  1.0

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