Li2MnCr3O8

High-Entropy Materials HEA

MP-ID: mp-775295 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2MnCr3O8

MP-ID

mp-775295

Elements

Sites

Density

4.0145

g/cm³

Volume

145.93

Å³

Cell a

5.8882

Cell b

5.8882

Cell c

5.8882

α Angle

60.48

β Angle

60.48

γ Angle

60.48

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.34	4.8368	100.0	(1,0,0)
18.52	4.7901	27.3	(1,1,1)
35.51	2.5282	14.0	(1,1,-1)
35.61	2.5215	28.3	(2,1,0)
35.80	2.5081	15.5	(2,2,1)
37.18	2.4184	8.8	(2,0,0)
37.55	2.3950	2.9	(2,2,2)
43.31	2.0893	70.2	(2,2,0)
47.24	1.9239	6.1	(2,0,-1)
47.48	1.9151	3.1	(3,1,1)
47.71	1.9063	2.5	(3,2,2)
57.13	1.6123	7.3	(2,2,-1)
57.27	1.6088	4.2	(3,2,0)
57.27	1.6088	8.4	(3,0,2)
57.47	1.6036	1.6	(3,3,1)
57.47	1.6036	3.2	(3,1,3)
62.65	1.4828	20.9	(2,0,-2)
63.17	1.4720	20.3	(4,2,2)
65.88	1.4177	3.0	(2,1,-2)
65.88	1.4177	1.5	(2,-2,1)
65.95	1.4165	3.7	(3,1,-1)
66.26	1.4106	4.0	(4,2,1)
66.51	1.4059	4.7	(4,3,2)
74.31	1.2764	3.1	(4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.23356

eV/atom

Energy/atom

-8.05661

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-7.1165

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075380

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

1.5939

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0225

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.912

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnn aaaeghsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775295

Reference Citation

The crystal structure and related material properties of Li2MnCr3O8 were obtained from the Materials Project database (MP-ID: mp-775295, 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_Li2MnCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88820872
_cell_length_b   5.88820872
_cell_length_c   5.88820867
_cell_angle_alpha   60.48303346
_cell_angle_beta   60.48303346
_cell_angle_gamma   60.48302928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnCr3O8
_chemical_formula_sum   'Li2 Mn1 Cr3 O8'
_cell_volume   145.93194771
_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  0.87378400  0.87378400  0.87378400  1.0
  Li  Li1  1  0.12621600  0.12621600  0.12621600  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.73485300  0.73485300  0.73485300  1.0
  O  O7  1  0.73331400  0.73331400  0.28838000  1.0
  O  O8  1  0.73331400  0.28838000  0.73331400  1.0
  O  O9  1  0.28838000  0.73331400  0.73331400  1.0
  O  O10  1  0.71162000  0.26668600  0.26668600  1.0
  O  O11  1  0.26668600  0.71162000  0.26668600  1.0
  O  O12  1  0.26668600  0.26668600  0.71162000  1.0
  O  O13  1  0.26514700  0.26514700  0.26514700  1.0

Get direct link