Li3Mn4CrO8

High-Entropy Materials HEA

MP-ID: mp-756602 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Mn4CrO8

MP-ID

mp-756602

Elements

Sites

Density

4.3502

g/cm³

Volume

160.54

Å³

Cell a

6.1505

Cell b

6.1505

Cell c

5.9986

α Angle

60.99

β Angle

60.99

γ Angle

58.28

Space Group

C2/m

Point Group

2/m

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
17.78	4.9888	7.7	(0,0,1)
17.83	4.9756	18.9	(1,0,0)
17.84	4.9720	79.8	(1,1,1)
19.87	4.4676	5.6	(1,1,0)
20.96	4.2387	11.1	(1,0,1)
29.00	3.0789	4.8	(1,0,-1)
29.08	3.0710	4.5	(2,1,1)
29.79	2.9993	1.8	(1,1,2)
29.83	2.9951	2.0	(1,-1,0)
33.54	2.6716	14.2	(1,1,-1)
33.60	2.6670	1.9	(2,1,0)
33.64	2.6638	3.5	(2,2,1)
34.90	2.5710	2.5	(1,0,2)
34.94	2.5679	20.7	(1,-1,1)
34.96	2.5664	2.5	(2,1,2)
34.97	2.5656	1.8	(2,0,1)
36.01	2.4944	12.6	(0,0,2)
36.10	2.4878	24.9	(2,0,0)
36.13	2.4860	13.0	(2,2,2)
40.38	2.2338	59.2	(2,2,0)
42.66	2.1193	100.0	(2,0,2)
45.50	1.9937	2.1	(2,0,-1)
45.57	1.9905	8.4	(3,1,1)
45.87	1.9783	1.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.13773

eV/atom

Energy/atom

-7.86345

eV/atom

Energy above Hull

0.0525

eV/atom

Uncorrected Energy

-6.9780

eV/atom

Volume/atom

10.03

Å³

c/a Ratio

0.9753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130810

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.9671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0648

smaller = more stable mixing

VEC

4.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.377

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhir aaaecamh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756602

Reference Citation

The crystal structure and related material properties of Li3Mn4CrO8 were obtained from the Materials Project database (MP-ID: mp-756602, 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_Li3Mn4CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15049846
_cell_length_b   6.15049846
_cell_length_c   5.99862260
_cell_angle_alpha   60.98772176
_cell_angle_beta   60.98772176
_cell_angle_gamma   58.28360215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4CrO8
_chemical_formula_sum   'Li3 Mn4 Cr1 O8'
_cell_volume   160.53649633
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn6  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.26960900  0.26960900  0.25032300  1.0
  O  O9  1  0.25285900  0.73608900  0.76333800  1.0
  O  O10  1  0.73608900  0.25285900  0.76333800  1.0
  O  O11  1  0.75115400  0.75115400  0.26783000  1.0
  O  O12  1  0.24884600  0.24884600  0.73217000  1.0
  O  O13  1  0.26391100  0.74714100  0.23666200  1.0
  O  O14  1  0.74714100  0.26391100  0.23666200  1.0
  O  O15  1  0.73039100  0.73039100  0.74967700  1.0

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