Li32Mn5Cr11O48

High-Entropy Materials HEA

MP-ID: mp-781106 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li32Mn5Cr11O48

MP-ID

mp-781106

Elements

Sites

Density

3.6224

g/cm³

Volume

841.97

Å³

Cell a

5.0222

Cell b

5.0222

Cell c

38.4805

α Angle

88.95

β Angle

88.95

γ Angle

119.76

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
18.46	4.8069	100.0	(0,0,0,8)
20.44	4.3441	21.3	(1,-1,0,0)
21.33	4.1660	34.0	(1,0,-1,3)
23.79	3.7408	24.4	(1,0,-1,-5)
27.68	3.2230	15.9	(1,-1,0,8)
32.32	2.7699	7.6	(1,0,-1,11)
36.14	2.4854	11.5	(1,1,-2,-2)
36.34	2.4724	22.9	(2,-1,-1,3)
37.28	2.4122	4.1	(1,0,-1,-13)
37.42	2.4034	1.5	(0,0,0,16)
37.90	2.3740	2.7	(2,-1,-1,-5)
37.90	2.3737	1.3	(1,1,-2,6)
41.88	2.1573	2.0	(2,0,-2,-2)
43.01	2.1030	2.8	(1,-1,0,16)
43.44	2.0830	2.3	(2,0,-2,6)
43.68	2.0723	35.7	(1,1,-2,-10)
44.02	2.0571	69.7	(2,-1,-1,11)
45.84	1.9794	2.3	(2,-2,0,8)
47.95	1.8972	6.3	(2,-1,-1,-13)
48.12	1.8911	3.2	(1,1,-2,14)
48.68	1.8704	3.2	(2,0,-2,-10)
49.02	1.8582	1.8	(1,0,-1,19)
52.80	1.7339	3.1	(2,0,-2,14)
55.01	1.6694	1.2	(1,0,-1,-21)

Get direct link

Energy Properties

Formation Energy/atom

-2.19921

eV/atom

Energy/atom

-6.89277

eV/atom

Energy above Hull

0.0490

eV/atom

Uncorrected Energy

-6.2333

eV/atom

Volume/atom

8.77

Å³

c/a Ratio

7.6621

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

37.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043950

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

1.1149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2694

J/mol·K

Ω Parameter

0.8702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1430

smaller = more stable mixing

VEC

3.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8042

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzbd aaaburgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781106

Reference Citation

The crystal structure and related material properties of Li32Mn5Cr11O48 were obtained from the Materials Project database (MP-ID: mp-781106, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li32Mn5Cr11O48
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02216817
_cell_length_b   5.02216817
_cell_length_c   38.48053647
_cell_angle_alpha   88.94805263
_cell_angle_beta   88.94805263
_cell_angle_gamma   119.76284296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li32Mn5Cr11O48
_chemical_formula_sum   'Li32 Mn5 Cr11 O48'
_cell_volume   841.96936289
_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  0.46656200  0.91331900  0.43742100  1.0
  Li  Li1  1  0.87475700  0.00125900  0.18768500  1.0
  Li  Li2  1  0.81169300  0.94019000  0.37497200  1.0
  Li  Li3  1  0.74920700  0.87853100  0.56255000  1.0
  Li  Li4  1  0.68756800  0.81029900  0.74992600  1.0
  Li  Li5  1  0.62938800  0.74952300  0.93770300  1.0
  Li  Li6  1  0.56263400  0.68771100  0.12497500  1.0
  Li  Li7  1  0.16691300  0.96602900  0.31241200  1.0
  Li  Li8  1  0.49647300  0.62723100  0.31247300  1.0
  Li  Li9  1  0.03397100  0.83308700  0.68758800  1.0
  Li  Li10  1  0.91267800  0.71850300  0.06226600  1.0
  Li  Li11  1  0.43800400  0.56199600  0.50000000  1.0
  Li  Li12  1  0.37276900  0.50352700  0.68752700  1.0
  Li  Li13  1  0.78731900  0.58677200  0.43753100  1.0
  Li  Li14  1  0.66367600  0.46869600  0.81222600  1.0
  Li  Li15  1  0.33777100  0.78269100  0.81245100  1.0
  Li  Li16  1  0.21730900  0.66222900  0.18754900  1.0
  Li  Li17  1  0.53130400  0.33632400  0.18777400  1.0
  Li  Li18  1  0.41322800  0.21268100  0.56246900  1.0
  Li  Li19  1  0.08668100  0.53343800  0.56257900  1.0
  Li  Li20  1  0.96323900  0.41196000  0.93764600  1.0
  Li  Li21  1  0.31228900  0.43736600  0.87502500  1.0
  Li  Li22  1  0.83548000  0.28164600  0.31254900  1.0
  Li  Li23  1  0.71835400  0.16452000  0.68745100  1.0
  Li  Li24  1  0.25047700  0.37061200  0.06229700  1.0
  Li  Li25  1  0.58804000  0.03676100  0.06235400  1.0
  Li  Li26  1  0.18970100  0.31243200  0.25007400  1.0
  Li  Li27  1  0.12146900  0.25079300  0.43745000  1.0
  Li  Li28  1  0.05981000  0.18830700  0.62502800  1.0
  Li  Li29  1  0.99874100  0.12524300  0.81231500  1.0
  Li  Li30  1  0.93929900  0.06070100  0.00000000  1.0
  Li  Li31  1  0.28149700  0.08732200  0.93773400  1.0
  Mn  Mn32  1  0.52098200  0.97960200  0.24998100  1.0
  Mn  Mn33  1  0.39487700  0.85544500  0.62490700  1.0
  Mn  Mn34  1  0.60530000  0.39470000  0.00000000  1.0
  Mn  Mn35  1  0.14455500  0.60512300  0.37509300  1.0
  Mn  Mn36  1  0.02039800  0.47901800  0.75001900  1.0
  Cr  Cr37  1  0.10359200  0.89640800  0.50000000  1.0
  Cr  Cr38  1  0.98314500  0.76664600  0.87495400  1.0
  Cr  Cr39  1  0.85914500  0.64377500  0.25003600  1.0
  Cr  Cr40  1  0.72536300  0.52149400  0.62493900  1.0
  Cr  Cr41  1  0.27311000  0.72689000  0.00000000  1.0
  Cr  Cr42  1  0.47850600  0.27463700  0.37506100  1.0
  Cr  Cr43  1  0.89168200  0.35868300  0.12496900  1.0
  Cr  Cr44  1  0.77178400  0.22821600  0.50000000  1.0
  Cr  Cr45  1  0.64131700  0.10831800  0.87503100  1.0
  Cr  Cr46  1  0.35622500  0.14085500  0.74996400  1.0
  Cr  Cr47  1  0.23335400  0.01685500  0.12504600  1.0
  O  O48  1  0.43688500  0.91780600  0.52802100  1.0
  O  O49  1  0.46184100  0.94170100  0.34695200  1.0
  O  O50  1  0.80387900  0.92833400  0.47118400  1.0
  O  O51  1  0.68098300  0.80604100  0.84652000  1.0
  O  O52  1  0.81824200  0.94207700  0.27838000  1.0
  O  O53  1  0.69446900  0.82343500  0.65359600  1.0
  O  O54  1  0.57219000  0.69453000  0.02850500  1.0
  O  O55  1  0.55339600  0.68014300  0.22145100  1.0
  O  O56  1  0.42954800  0.55590900  0.59642700  1.0
  O  O57  1  0.16711300  0.93127500  0.40291700  1.0
  O  O58  1  0.44409100  0.57045200  0.40357300  1.0
  O  O59  1  0.03276900  0.79930100  0.77811600  1.0
  O  O60  1  0.90715000  0.66772700  0.15339800  1.0
  O  O61  1  0.20069900  0.96723100  0.22188400  1.0
  O  O62  1  0.06872500  0.83288700  0.59708300  1.0
  O  O63  1  0.94094300  0.71194200  0.97187500  1.0
  O  O64  1  0.29227600  0.78200600  0.90342700  1.0
  O  O65  1  0.33636300  0.82102700  0.72212300  1.0
  O  O66  1  0.21799400  0.70772400  0.09657300  1.0
  O  O67  1  0.79298200  0.56159100  0.52812700  1.0
  O  O68  1  0.65640000  0.41789600  0.90331600  1.0
  O  O69  1  0.81786800  0.58162200  0.34713800  1.0
  O  O70  1  0.70223700  0.46796300  0.72176800  1.0
  O  O71  1  0.58210400  0.34360000  0.09668400  1.0
  O  O72  1  0.17897300  0.66363700  0.27787700  1.0
  O  O73  1  0.05829900  0.53815900  0.65304800  1.0
  O  O74  1  0.93213800  0.41785300  0.02783500  1.0
  O  O75  1  0.08219400  0.56311500  0.47197900  1.0
  O  O76  1  0.96804600  0.45698500  0.84667100  1.0
  O  O77  1  0.53203700  0.29776300  0.27823200  1.0
  O  O78  1  0.41837800  0.18213200  0.65286200  1.0
  O  O79  1  0.43840900  0.20701800  0.47187300  1.0
  O  O80  1  0.80924100  0.28795100  0.40326400  1.0
  O  O81  1  0.67748000  0.16530100  0.77790600  1.0
  O  O82  1  0.54301500  0.03195400  0.15332900  1.0
  O  O83  1  0.83469900  0.32252000  0.22209400  1.0
  O  O84  1  0.71204900  0.19075900  0.59673600  1.0
  O  O85  1  0.30547000  0.42781000  0.97149500  1.0
  O  O86  1  0.58214700  0.06786200  0.97216500  1.0
  O  O87  1  0.31985700  0.44660400  0.77854900  1.0
  O  O88  1  0.19395900  0.31901700  0.15348000  1.0
  O  O89  1  0.17656500  0.30553100  0.34640400  1.0
  O  O90  1  0.05792300  0.18175800  0.72162000  1.0
  O  O91  1  0.93027400  0.05583600  0.09650500  1.0
  O  O92  1  0.07166600  0.19612100  0.52881600  1.0
  O  O93  1  0.94416400  0.06972600  0.90349500  1.0
  O  O94  1  0.28805800  0.05905700  0.02812500  1.0
  O  O95  1  0.33227300  0.09285000  0.84660200  1.0

Get direct link