Li3Mn3CrO8

High-Entropy Materials HEA

MP-ID: mp-760982 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li3Mn3CrO8

MP-ID

mp-760982

Elements

Sites

Density

4.6057

g/cm³

Volume

263.65

Å³

Cell a

5.6881

Cell b

5.6881

Cell c

9.4142

α Angle

90.00

β Angle

90.00

γ Angle

120.05

Space Group

Cmc2_1

Point Group

mm2

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
18.85	4.7071	83.6	(0,0,0,2)
20.34	4.3655	52.7	(1,-1,0,1)
20.36	4.3629	100.0	(1,0,-1,1)
26.18	3.4036	15.4	(1,-1,0,2)
26.19	3.4024	35.2	(1,0,-1,2)
33.87	2.6469	18.7	(1,-1,0,3)
33.87	2.6463	34.6	(1,0,-1,3)
36.47	2.4636	10.7	(2,-2,0,0)
36.50	2.4617	17.1	(2,0,-2,0)
36.93	2.4342	46.0	(2,-1,-1,2)
36.95	2.4328	22.4	(1,1,-2,2)
37.74	2.3834	24.9	(2,-2,0,1)
37.77	2.3817	57.2	(2,0,-2,1)
38.24	2.3536	10.3	(0,0,0,4)
41.36	2.1828	20.8	(2,-2,0,2)
41.39	2.1814	42.8	(2,0,-2,2)
46.89	1.9378	38.8	(2,-2,0,3)
46.91	1.9369	80.1	(2,0,-2,3)
49.92	1.8267	4.2	(3,-2,-1,1)
49.94	1.8262	3.5	(3,-1,-2,1)
49.97	1.8252	3.8	(2,1,-3,1)
50.32	1.8132	3.1	(2,-1,-1,4)
50.34	1.8126	1.5	(1,1,-2,4)
52.87	1.7316	4.3	(3,-2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.03166

eV/atom

Energy/atom

-7.52829

eV/atom

Energy above Hull

0.1600

eV/atom

Uncorrected Energy

-6.6950

eV/atom

Volume/atom

8.79

Å³

c/a Ratio

1.6551

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.9556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0763

smaller = more stable mixing

VEC

4.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebwwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760982

Reference Citation

The crystal structure and related material properties of Li3Mn3CrO8 were obtained from the Materials Project database (MP-ID: mp-760982, 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_Li3Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68805882
_cell_length_b   5.68805882
_cell_length_c   9.41422400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05097133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3CrO8
_chemical_formula_sum   'Li6 Mn6 Cr2 O16'
_cell_volume   263.64529489
_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  0.35095600  0.17418000  0.44570400  1.0
  Li  Li1  1  0.82582000  0.64904400  0.44570400  1.0
  Li  Li2  1  0.83486800  0.16513200  0.44757400  1.0
  Li  Li3  1  0.16513200  0.83486800  0.94757400  1.0
  Li  Li4  1  0.17418000  0.35095600  0.94570400  1.0
  Li  Li5  1  0.64904400  0.82582000  0.94570400  1.0
  Mn  Mn6  1  0.33894600  0.16663700  0.71404400  1.0
  Mn  Mn7  1  0.83336300  0.66105400  0.71404400  1.0
  Mn  Mn8  1  0.83279900  0.16720100  0.71405100  1.0
  Mn  Mn9  1  0.16720100  0.83279900  0.21405100  1.0
  Mn  Mn10  1  0.16663700  0.33894600  0.21404400  1.0
  Mn  Mn11  1  0.66105400  0.83336300  0.21404400  1.0
  Cr  Cr12  1  0.66455900  0.33544100  0.98909700  1.0
  Cr  Cr13  1  0.33544100  0.66455900  0.48909700  1.0
  O  O14  1  0.31757400  0.16168900  0.09401500  1.0
  O  O15  1  0.51590800  0.48409200  0.84000700  1.0
  O  O16  1  0.66849700  0.33150300  0.60137200  1.0
  O  O17  1  0.00097200  0.99902800  0.82371200  1.0
  O  O18  1  0.99902800  0.00097200  0.32371200  1.0
  O  O19  1  0.83831100  0.68242600  0.09401500  1.0
  O  O20  1  0.51662800  0.03162000  0.84162200  1.0
  O  O21  1  0.96838000  0.48337200  0.84162200  1.0
  O  O22  1  0.83676600  0.16323400  0.09560300  1.0
  O  O23  1  0.16323400  0.83676600  0.59560300  1.0
  O  O24  1  0.03162000  0.51662800  0.34162200  1.0
  O  O25  1  0.33150300  0.66849700  0.10137200  1.0
  O  O26  1  0.48337200  0.96838000  0.34162200  1.0
  O  O27  1  0.16168900  0.31757400  0.59401500  1.0
  O  O28  1  0.48409200  0.51590800  0.34000700  1.0
  O  O29  1  0.68242600  0.83831100  0.59401500  1.0

Get direct link