Li5Mn5Cr2O12

High-Entropy Materials HEA

MP-ID: mp-770946 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Mn5Cr2O12

MP-ID

mp-770946

Elements

Sites

Density

4.3437

g/cm³

Volume

231.43

Å³

Cell a

5.1924

Cell b

5.1924

Cell c

9.9066

α Angle

85.90

β Angle

85.90

γ Angle

118.93

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
9.02	9.8082	12.5	(0,0,0,1)
18.09	4.9041	37.8	(0,0,0,2)
19.68	4.5107	5.8	(1,0,-1,0)
19.85	4.4723	22.4	(1,-1,0,0)
20.65	4.3011	15.7	(1,0,-1,1)
21.84	4.0693	5.7	(1,-1,0,1)
22.68	3.9213	32.9	(1,0,-1,-1)
25.15	3.5411	3.1	(1,0,-1,2)
26.98	3.3045	9.0	(1,-1,0,2)
27.28	3.2694	2.3	(0,0,0,3)
28.47	3.1356	3.8	(1,0,-1,-2)
31.79	2.8146	10.8	(1,0,-1,3)
34.34	2.6117	4.8	(1,1,-2,0)
34.64	2.5894	2.0	(2,-1,-1,0)
35.22	2.5479	11.6	(2,-1,-1,1)
35.83	2.5065	4.9	(1,0,-1,-3)
36.50	2.4616	21.8	(2,-1,-1,-1)
36.64	2.4528	10.6	(1,1,-2,2)
36.65	2.4521	10.6	(0,0,0,4)
38.15	2.3587	1.6	(2,-1,-1,2)
39.65	2.2733	1.1	(1,0,-1,4)
39.98	2.2553	4.0	(2,0,-2,0)
40.33	2.2362	2.2	(2,-2,0,0)
41.39	2.1814	56.2	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-2.17072

eV/atom

Energy/atom

-7.75556

eV/atom

Energy above Hull

0.0509

eV/atom

Uncorrected Energy

-6.8980

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

1.9079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9970

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120970

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

0.9589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0756

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhkx aaadxbur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770946

Reference Citation

The crystal structure and related material properties of Li5Mn5Cr2O12 were obtained from the Materials Project database (MP-ID: mp-770946, 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_Li5Mn5Cr2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19236180
_cell_length_b   5.19236180
_cell_length_c   9.90663804
_cell_angle_alpha   85.90291257
_cell_angle_beta   85.90291257
_cell_angle_gamma   118.93262021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn5Cr2O12
_chemical_formula_sum   'Li5 Mn5 Cr2 O12'
_cell_volume   231.43050286
_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  0.83811900  0.66621400  0.75720200  1.0
  Li  Li1  1  0.67733100  0.85165400  0.23912500  1.0
  Li  Li2  1  0.33378600  0.16188100  0.24279800  1.0
  Li  Li3  1  0.14834600  0.32266900  0.76087500  1.0
  Li  Li4  1  0.08274400  0.91725600  0.00000000  1.0
  Mn  Mn5  1  0.91906600  0.08093400  0.50000000  1.0
  Mn  Mn6  1  0.00393900  0.51199800  0.24284400  1.0
  Mn  Mn7  1  0.48800200  0.99606100  0.75715600  1.0
  Mn  Mn8  1  0.58212900  0.41787100  0.50000000  1.0
  Mn  Mn9  1  0.42019000  0.57981000  0.00000000  1.0
  Cr  Cr10  1  0.75148100  0.24851900  0.00000000  1.0
  Cr  Cr11  1  0.25050100  0.74949900  0.50000000  1.0
  O  O12  1  0.03092500  0.22446200  0.12598300  1.0
  O  O13  1  0.77553800  0.96907500  0.87401700  1.0
  O  O14  1  0.89533700  0.39849100  0.61687600  1.0
  O  O15  1  0.60150900  0.10466300  0.38312400  1.0
  O  O16  1  0.70298400  0.53044500  0.11968500  1.0
  O  O17  1  0.46955500  0.29701600  0.88031500  1.0
  O  O18  1  0.54560300  0.72758800  0.61861800  1.0
  O  O19  1  0.27241200  0.45439700  0.38138200  1.0
  O  O20  1  0.39836300  0.87717800  0.11179300  1.0
  O  O21  1  0.12282200  0.60163700  0.88820600  1.0
  O  O22  1  0.21962900  0.03031100  0.62553200  1.0
  O  O23  1  0.96968900  0.78037100  0.37446800  1.0

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