Li24MnCr11O36

High-Entropy Materials HEA

MP-ID: mp-770667 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li24MnCr11O36

MP-ID

mp-770667

Elements

Sites

Density

3.5686

g/cm³

Volume

637.24

Å³

Cell a

8.7505

Cell b

8.7505

Cell c

10.2435

α Angle

72.93

β Angle

72.93

γ Angle

59.70

Space Group

Point Group

Crystal System

Monoclinic

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
18.41	4.8195	100.0	(0,0,2)
20.39	4.3553	21.8	(1,-1,0)
21.27	4.1778	34.2	(2,1,0)
23.68	3.7570	24.5	(2,1,2)
27.60	3.2314	16.2	(1,-1,2)
32.26	2.7751	7.3	(2,1,-2)
35.98	2.4960	11.4	(3,3,2)
36.24	2.4790	22.3	(3,0,0)
37.12	2.4218	3.8	(2,1,4)
37.32	2.4097	1.4	(0,0,4)
37.77	2.3818	2.6	(3,0,2)
37.79	2.3806	1.2	(3,3,0)
41.71	2.1656	1.8	(4,2,2)
42.89	2.1085	2.7	(1,-1,4)
43.32	2.0889	2.2	(4,2,0)
43.46	2.0821	35.8	(3,3,4)
43.92	2.0616	69.4	(3,0,-2)
45.72	1.9845	2.2	(2,-2,2)
47.78	1.9037	6.2	(3,0,4)
48.01	1.8949	3.0	(3,3,-2)
48.46	1.8785	3.3	(4,2,4)
48.92	1.8618	1.7	(2,1,-4)
52.68	1.7375	3.1	(4,2,-2)
54.79	1.6754	1.2	(2,1,6)

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Energy Properties

Formation Energy/atom

-2.22836

eV/atom

Energy/atom

-6.94067

eV/atom

Energy above Hull

0.0258

eV/atom

Uncorrected Energy

-6.2686

eV/atom

Volume/atom

8.85

Å³

c/a Ratio

1.1706

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039230

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

1.0592

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8063

J/mol·K

Ω Parameter

0.9189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1404

smaller = more stable mixing

VEC

3.347

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.106

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7641

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvjkt aaaednbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770667

Reference Citation

The crystal structure and related material properties of Li24MnCr11O36 were obtained from the Materials Project database (MP-ID: mp-770667, 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_Li24MnCr11O36
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75049658
_cell_length_b   8.75049658
_cell_length_c   10.24352536
_cell_angle_alpha   72.92851334
_cell_angle_beta   72.92851334
_cell_angle_gamma   59.69920338
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li24MnCr11O36
_chemical_formula_sum   'Li24 Mn1 Cr11 O36'
_cell_volume   637.23649149
_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  0.00491400  0.66029600  0.25045900  1.0
  Li  Li1  1  0.16718400  0.49991700  0.49970800  1.0
  Li  Li2  1  0.00629100  0.66007100  0.75105900  1.0
  Li  Li3  1  0.32778400  0.33844800  0.74948500  1.0
  Li  Li4  1  0.99973800  0.33443600  0.74973600  1.0
  Li  Li5  1  0.16673200  0.49993200  0.99988200  1.0
  Li  Li6  1  0.32647000  0.34031900  0.25007000  1.0
  Li  Li7  1  0.00199900  0.33262700  0.24936100  1.0
  Li  Li8  1  0.66737300  0.99800100  0.75063900  1.0
  Li  Li9  1  0.66556400  0.00026200  0.25026400  1.0
  Li  Li10  1  0.33992900  0.99370900  0.24894100  1.0
  Li  Li11  1  0.50008300  0.83281600  0.50029200  1.0
  Li  Li12  1  0.33970400  0.99508600  0.74954100  1.0
  Li  Li13  1  0.65968100  0.67353000  0.74993000  1.0
  Li  Li14  1  0.33360200  0.66648500  0.74920800  1.0
  Li  Li15  1  0.50006800  0.83326800  0.00011800  1.0
  Li  Li16  1  0.66155200  0.67221600  0.25051500  1.0
  Li  Li17  1  0.33351500  0.66639800  0.25079200  1.0
  Li  Li18  1  0.67088500  0.32936800  0.25043000  1.0
  Li  Li19  1  0.83366700  0.16633300  0.50000000  1.0
  Li  Li20  1  0.67063200  0.32911500  0.74957000  1.0
  Li  Li21  1  0.99546800  0.00495600  0.74973400  1.0
  Li  Li22  1  0.83291800  0.16708200  0.00000000  1.0
  Li  Li23  1  0.99504400  0.00453200  0.25026600  1.0
  Mn  Mn24  1  0.49708800  0.50291200  0.50000000  1.0
  Cr  Cr25  1  0.50463000  0.17045900  0.49932900  1.0
  Cr  Cr26  1  0.17534300  0.16452400  0.49881400  1.0
  Cr  Cr27  1  0.49134200  0.16776700  0.00041800  1.0
  Cr  Cr28  1  0.15976900  0.16570200  0.99960300  1.0
  Cr  Cr29  1  0.83547600  0.82465700  0.50118600  1.0
  Cr  Cr30  1  0.16028600  0.83971400  0.50000000  1.0
  Cr  Cr31  1  0.83429800  0.84023100  0.00039700  1.0
  Cr  Cr32  1  0.17380900  0.82619100  0.00000000  1.0
  Cr  Cr33  1  0.82954100  0.49537000  0.50067100  1.0
  Cr  Cr34  1  0.83223300  0.50865800  0.99958200  1.0
  Cr  Cr35  1  0.50815500  0.49184500  0.00000000  1.0
  O  O36  1  0.07449100  0.40158400  0.38530700  1.0
  O  O37  1  0.56991400  0.26184200  0.61116400  1.0
  O  O38  1  0.06673000  0.41045600  0.88478600  1.0
  O  O39  1  0.26655400  0.23411000  0.61179900  1.0
  O  O40  1  0.56733800  0.26445000  0.11281700  1.0
  O  O41  1  0.25852600  0.23497900  0.11181800  1.0
  O  O42  1  0.40627700  0.09929100  0.38759500  1.0
  O  O43  1  0.73603900  0.07385900  0.38570100  1.0
  O  O44  1  0.10047600  0.06697400  0.38692500  1.0
  O  O45  1  0.40242100  0.09869600  0.88855800  1.0
  O  O46  1  0.59841600  0.92550900  0.61469300  1.0
  O  O47  1  0.23256400  0.93530000  0.61261000  1.0
  O  O48  1  0.74172800  0.06904000  0.88522600  1.0
  O  O49  1  0.09849800  0.07556000  0.88815200  1.0
  O  O50  1  0.93302600  0.89952400  0.61307500  1.0
  O  O51  1  0.58954400  0.93327000  0.11521400  1.0
  O  O52  1  0.23351200  0.92255000  0.11253000  1.0
  O  O53  1  0.92444000  0.90150200  0.11184800  1.0
  O  O54  1  0.06470000  0.76743600  0.38739000  1.0
  O  O55  1  0.76589000  0.73344600  0.38820100  1.0
  O  O56  1  0.40628100  0.73918400  0.38664200  1.0
  O  O57  1  0.07745000  0.76648800  0.88747000  1.0
  O  O58  1  0.90070900  0.59372300  0.61240500  1.0
  O  O59  1  0.26081600  0.59371900  0.61335800  1.0
  O  O60  1  0.76502100  0.74147400  0.88818200  1.0
  O  O61  1  0.40804800  0.73650600  0.88581500  1.0
  O  O62  1  0.58900100  0.57155600  0.61197700  1.0
  O  O63  1  0.90130400  0.59757900  0.11144200  1.0
  O  O64  1  0.26349400  0.59195200  0.11418500  1.0
  O  O65  1  0.60085900  0.56608000  0.11240500  1.0
  O  O66  1  0.73815800  0.43008600  0.38883600  1.0
  O  O67  1  0.42844400  0.41099900  0.38802300  1.0
  O  O68  1  0.73555000  0.43266200  0.88718300  1.0
  O  O69  1  0.92614100  0.26396100  0.61429900  1.0
  O  O70  1  0.43392000  0.39914100  0.88759500  1.0
  O  O71  1  0.93096000  0.25827200  0.11477400  1.0

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