Li2Mn3CrO8

High-Entropy Materials HEA

MP-ID: mp-768844 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Mn3CrO8

MP-ID

mp-768844

Elements

Sites

Density

4.0484

g/cm³

Volume

147.12

Å³

Cell a

5.9174

Cell b

5.9174

Cell c

5.9174

α Angle

60.18

β Angle

60.18

γ Angle

60.18

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
18.32	4.8427	100.0	(1,0,0)
18.39	4.8248	38.9	(1,1,1)
35.48	2.5299	16.9	(1,1,-1)
35.52	2.5273	33.4	(2,1,0)
35.60	2.5222	14.3	(2,2,1)
37.13	2.4214	10.3	(2,0,0)
37.27	2.4124	3.4	(2,2,2)
43.18	2.0950	25.9	(2,2,0)
43.18	2.0950	51.7	(2,0,2)
47.21	1.9251	6.3	(2,0,-1)
47.30	1.9217	3.2	(3,1,1)
47.39	1.9183	4.0	(3,2,2)
57.05	1.6142	2.2	(2,2,-1)
57.05	1.6142	6.2	(3,0,0)
57.11	1.6129	11.8	(3,2,0)
57.18	1.6109	7.3	(3,3,1)
62.62	1.4835	15.5	(2,0,-2)
62.62	1.4835	7.7	(2,-2,0)
62.82	1.4793	22.8	(4,2,2)
65.85	1.4184	4.5	(2,1,-2)
65.87	1.4180	1.8	(3,1,-1)
65.87	1.4180	3.6	(3,-1,1)
65.99	1.4157	3.4	(4,2,1)
65.99	1.4157	1.7	(2,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.13028

eV/atom

Energy/atom

-7.88318

eV/atom

Energy above Hull

0.0173

eV/atom

Uncorrected Energy

-6.9904

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088360

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)

aaabzgaj aaaeftzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768844

Reference Citation

The crystal structure and related material properties of Li2Mn3CrO8 were obtained from the Materials Project database (MP-ID: mp-768844, 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_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91737332
_cell_length_b   5.91737332
_cell_length_c   5.91737298
_cell_angle_alpha   60.18455552
_cell_angle_beta   60.18455552
_cell_angle_gamma   60.18455013
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3CrO8
_chemical_formula_sum   'Li2 Mn3 Cr1 O8'
_cell_volume   147.12388785
_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  0.12195000  0.12195000  0.12195000  1.0
  Li  Li1  1  0.87805000  0.87805000  0.87805000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.25993000  0.25993000  0.25993000  1.0
  O  O7  1  0.70805600  0.26001000  0.26001000  1.0
  O  O8  1  0.26001000  0.26001000  0.70805600  1.0
  O  O9  1  0.26001000  0.70805600  0.26001000  1.0
  O  O10  1  0.73999000  0.29194400  0.73999000  1.0
  O  O11  1  0.73999000  0.73999000  0.29194400  1.0
  O  O12  1  0.74007000  0.74007000  0.74007000  1.0
  O  O13  1  0.29194400  0.73999000  0.73999000  1.0

Get direct link