Li2Mn3CrO8

High-Entropy Materials HEA

MP-ID: mp-752417 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Mn3CrO8

MP-ID

mp-752417

Elements

Sites

Density

4.2057

g/cm³

Volume

283.24

Å³

Cell a

5.8847

Cell b

5.8847

Cell c

9.4445

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.79	4.7222	65.8	(0,0,0,2)
19.80	4.4850	100.0	(1,0,-1,1)
25.72	3.4638	30.2	(1,0,-1,2)
33.46	2.6783	32.8	(1,0,-1,3)
35.22	2.5481	14.2	(2,0,-2,0)
35.96	2.4973	53.2	(2,-1,-1,2)
36.52	2.4602	51.5	(2,0,-2,1)
38.11	2.3611	5.6	(0,0,0,4)
40.21	2.2425	39.9	(2,0,-2,2)
45.81	1.9806	62.7	(2,0,-2,3)
48.22	1.8874	3.7	(3,-1,-2,1)
48.22	1.8874	1.9	(2,1,-3,1)
49.50	1.8415	2.6	(2,-1,-1,4)
51.22	1.7835	12.5	(3,-1,-2,2)
51.60	1.7712	1.7	(1,0,-1,5)
52.86	1.7319	21.1	(2,0,-2,4)
55.96	1.6431	18.3	(3,-1,-2,3)
57.67	1.5985	4.1	(3,-3,0,2)
57.67	1.5985	8.3	(3,0,-3,2)
58.65	1.5741	1.7	(0,0,0,6)
61.07	1.5174	43.9	(2,0,-2,5)
63.20	1.4712	27.1	(4,-2,-2,0)
63.20	1.4712	13.6	(2,2,-4,0)
66.58	1.4046	6.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-2.09193

eV/atom

Energy/atom

-7.84484

eV/atom

Energy above Hull

0.0557

eV/atom

Uncorrected Energy

-6.9521

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

1.6049

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.091800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.2196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0371

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.394

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyqaz aaaecaln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-752417

Reference Citation

The crystal structure and related material properties of Li2Mn3CrO8 were obtained from the Materials Project database (MP-ID: mp-752417, 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_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88468277
_cell_length_b   5.88468277
_cell_length_c   9.44447800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3CrO8
_chemical_formula_sum   'Li4 Mn6 Cr2 O16'
_cell_volume   283.24005206
_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  0.33333300  0.66666700  0.89215500  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99777700  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49777700  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39215500  1.0
  Mn  Mn4  1  0.17072300  0.82927700  0.21487300  1.0
  Mn  Mn5  1  0.17072300  0.34144600  0.21487300  1.0
  Mn  Mn6  1  0.65855400  0.82927700  0.21487300  1.0
  Mn  Mn7  1  0.34144600  0.17072300  0.71487300  1.0
  Mn  Mn8  1  0.82927700  0.65855400  0.71487300  1.0
  Mn  Mn9  1  0.82927700  0.17072300  0.71487300  1.0
  Cr  Cr10  1  0.33333300  0.66666700  0.48845100  1.0
  Cr  Cr11  1  0.66666700  0.33333300  0.98845100  1.0
  O  O12  1  0.16180000  0.83820000  0.60240200  1.0
  O  O13  1  0.03986300  0.51993200  0.33784500  1.0
  O  O14  1  0.33333300  0.66666700  0.10110800  1.0
  O  O15  1  0.00000000  0.00000000  0.30874200  1.0
  O  O16  1  0.00000000  0.00000000  0.80874200  1.0
  O  O17  1  0.16180000  0.32360100  0.60240200  1.0
  O  O18  1  0.48006800  0.96013700  0.33784500  1.0
  O  O19  1  0.48006800  0.51993200  0.33784500  1.0
  O  O20  1  0.32360100  0.16180000  0.10240200  1.0
  O  O21  1  0.67639900  0.83820000  0.60240200  1.0
  O  O22  1  0.51993200  0.48006800  0.83784500  1.0
  O  O23  1  0.51993200  0.03986300  0.83784500  1.0
  O  O24  1  0.66666700  0.33333300  0.60110800  1.0
  O  O25  1  0.83820000  0.67639900  0.10240200  1.0
  O  O26  1  0.96013700  0.48006800  0.83784500  1.0
  O  O27  1  0.83820000  0.16180000  0.10240200  1.0

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