Li2MnCrO4

High-Entropy Materials HEA

MP-ID: mp-754641 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2MnCrO4

MP-ID

mp-754641

Elements

Sites

Density

4.1430

g/cm³

Volume

74.07

Å³

Cell a

5.2742

Cell b

5.2742

Cell c

5.2742

α Angle

134.25

β Angle

134.25

γ Angle

66.70

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
23.94	3.7176	50.0	(0,1,-1)
23.94	3.7176	50.0	(1,0,0)
23.94	3.7176	100.0	(1,0,-1)
37.12	2.4220	8.2	(0,2,-1)
37.12	2.4220	8.2	(2,0,-1)
37.12	2.4220	8.2	(1,1,-2)
37.12	2.4220	8.2	(1,1,0)
37.67	2.3878	6.9	(1,2,-2)
37.67	2.3878	6.9	(2,1,-2)
37.67	2.3878	13.8	(2,1,-1)
40.97	2.2029	59.0	(2,2,-2)
44.18	2.0502	50.5	(1,-1,1)
44.18	2.0502	50.5	(1,-1,-1)
50.86	1.7953	5.4	(1,-2,1)
50.86	1.7953	5.4	(2,-1,0)
50.86	1.7953	10.9	(2,-1,-1)
50.86	1.7953	5.4	(0,1,-2)
50.86	1.7953	5.4	(1,0,1)
50.86	1.7953	5.4	(1,0,-2)
50.86	1.7953	5.4	(0,1,1)
56.87	1.6191	5.9	(2,3,-3)
56.87	1.6191	5.9	(3,2,-3)
56.87	1.6191	11.7	(3,2,-2)
59.42	1.5555	1.7	(0,3,-2)

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Energy Properties

Formation Energy/atom

-2.24955

eV/atom

Energy/atom

-7.55264

eV/atom

Energy above Hull

0.0347

eV/atom

Uncorrected Energy

-6.7508

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.094500

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.9566

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0966

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhnm aaacvquh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754641

Reference Citation

The crystal structure and related material properties of Li2MnCrO4 were obtained from the Materials Project database (MP-ID: mp-754641, 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

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Raw CIF Data

# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27422171
_cell_length_b   5.27422242
_cell_length_c   5.27422199
_cell_angle_alpha   134.25031995
_cell_angle_beta   134.25028904
_cell_angle_gamma   66.69734990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnCrO4
_chemical_formula_sum   'Li2 Mn1 Cr1 O4'
_cell_volume   74.07497886
_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  0.25000100  0.75000000  0.49999900  1.0
  Li  Li1  1  0.50000100  0.49999900  0.99999900  1.0
  Mn  Mn2  1  0.00000100  0.99999900  0.00000000  1.0
  Cr  Cr3  1  0.74999400  0.25000400  0.50000300  1.0
  O  O4  1  0.52047200  0.02047100  0.50000000  1.0
  O  O5  1  0.22959400  0.22959200  0.99999900  1.0
  O  O6  1  0.97952900  0.47952800  0.49999900  1.0
  O  O7  1  0.77040800  0.77040700  0.00000000  1.0

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