Li2Mn2CrO6

High-Entropy Materials HEA

MP-ID: mp-756038 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Li2Mn2CrO6

MP-ID

mp-756038

Elements

Sites

Density

3.8503

g/cm³

Volume

234.40

Å³

Cell a

5.1125

Cell b

5.1125

Cell c

10.2092

α Angle

90.00

β Angle

90.00

γ Angle

118.55

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
17.37	5.1046	100.0	(0,0,0,2)
34.33	2.6121	8.4	(1,1,-2,0)
35.16	2.5523	4.0	(0,0,0,4)
35.47	2.5306	1.9	(1,1,-2,1)
36.24	2.4790	26.2	(2,-1,-1,1)
38.72	2.3253	16.5	(1,1,-2,2)
39.43	2.2851	8.1	(2,-1,-1,2)
43.68	2.0721	4.0	(1,1,-2,3)
44.33	2.0435	31.9	(2,-1,-1,3)
49.96	1.8255	12.7	(1,1,-2,4)
53.88	1.7015	1.0	(0,0,0,6)
57.80	1.5952	17.7	(2,-1,-1,5)
62.73	1.4811	16.0	(3,0,-3,1)
63.50	1.4650	3.9	(3,-3,0,0)
65.47	1.4257	4.6	(1,1,-2,6)
66.39	1.4081	4.9	(3,-3,0,2)
68.47	1.3702	4.3	(3,0,-3,3)
74.22	1.2777	1.5	(4,-2,-2,0)
74.33	1.2762	1.9	(0,0,0,8)
74.98	1.2667	5.0	(2,-1,-1,7)
75.08	1.2653	2.2	(2,2,-4,2)
76.92	1.2395	4.0	(4,-2,-2,2)
79.37	1.2073	1.2	(3,0,-3,5)
83.07	1.1627	2.5	(2,2,-4,4)

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Energy Properties

Formation Energy/atom

-2.10298

eV/atom

Energy/atom

-7.69232

eV/atom

Energy above Hull

0.0999

eV/atom

Uncorrected Energy

-6.8326

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

1.9969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9953

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.0878

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0631

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnb aaadxapd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756038

Reference Citation

The crystal structure and related material properties of Li2Mn2CrO6 were obtained from the Materials Project database (MP-ID: mp-756038, 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_Li2Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11252666
_cell_length_b   5.11252666
_cell_length_c   10.20918100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.55016045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn2CrO6
_chemical_formula_sum   'Li4 Mn4 Cr2 O12'
_cell_volume   234.39801368
_cell_formula_units_Z   2
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  0.64739400  0.14739400  0.75000000  1.0
  Li  Li1  1  0.85260600  0.35260600  0.25000000  1.0
  Li  Li2  1  0.14739400  0.64739400  0.75000000  1.0
  Li  Li3  1  0.35260600  0.85260600  0.25000000  1.0
  Mn  Mn4  1  0.83717700  0.16282300  0.50000000  1.0
  Mn  Mn5  1  0.66282300  0.33717700  0.00000000  1.0
  Mn  Mn6  1  0.33717700  0.66282300  0.00000000  1.0
  Mn  Mn7  1  0.16282300  0.83717700  0.50000000  1.0
  Cr  Cr8  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.67072700  0.02091300  0.10610700  1.0
  O  O11  1  0.32927300  0.97908700  0.89389300  1.0
  O  O12  1  0.52091300  0.17072700  0.39389300  1.0
  O  O13  1  0.82927300  0.47908700  0.60610700  1.0
  O  O14  1  0.16540400  0.16540400  0.59605700  1.0
  O  O15  1  0.33459600  0.33459600  0.09605700  1.0
  O  O16  1  0.66540400  0.66540400  0.90394300  1.0
  O  O17  1  0.97908700  0.32927300  0.89389300  1.0
  O  O18  1  0.83459600  0.83459600  0.40394300  1.0
  O  O19  1  0.17072700  0.52091300  0.39389300  1.0
  O  O20  1  0.47908700  0.82927300  0.60610700  1.0
  O  O21  1  0.02091300  0.67072700  0.10610700  1.0

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