Li4Mn3Cr3O12

高熵材料 HEA

MP-ID: mp-780881 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Li4Mn3Cr3O12

MP-ID

mp-780881

Elements

Sites

Density

4.1767

g/cm³

Volume

214.91

Å³

Cell a

9.5951

Cell b

8.9559

Cell c

5.2858

α Angle

80.22

β Angle

66.90

γ Angle

32.88

Space Group

F222

Point Group

222

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
24.35	3.6556	100.0	(2,1,0)
37.59	2.3931	7.1	(1,-1,0)
37.62	2.3907	7.0	(2,3,-1)
37.67	2.3881	10.7	(0,2,-1)
40.44	2.2304	24.7	(2,0,2)
45.26	2.0037	40.8	(3,4,1)
52.02	1.7580	10.6	(1,3,1)
52.08	1.7561	10.5	(5,4,0)
56.45	1.6300	13.6	(1,-2,2)
60.27	1.5356	2.7	(3,0,0)
60.32	1.5344	2.7	(3,5,-1)
62.29	1.4906	22.2	(1,4,-1)
65.88	1.4178	5.4	(0,2,2)
65.98	1.4159	5.3	(6,6,0)
71.40	1.3211	3.4	(4,6,1)
71.67	1.3169	2.5	(3,-1,2)
71.69	1.3165	2.4	(0,3,-3)
75.11	1.2648	5.0	(1,-3,1)
75.16	1.2641	5.0	(2,5,-2)
78.42	1.2195	2.1	(2,5,1)
78.49	1.2186	2.1	(7,5,0)
78.49	1.2185	1.2	(6,3,0)
80.23	1.1965	4.7	(2,-2,0)
80.32	1.1954	4.6	(4,6,-2)

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Energy Properties

Formation Energy/atom

-2.16082

eV/atom

Energy/atom

-7.77247

eV/atom

Energy above Hull

0.0874

eV/atom

Uncorrected Energy

-6.8977

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

0.5509

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8435

J/mol·K

Ω Parameter

1.2034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0589

smaller = more stable mixing

VEC

4.136

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.045

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8540

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmlj aaaeaksc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780881

Reference Citation

The crystal structure and related material properties of Li4Mn3Cr3O12 were obtained from the Materials Project database (MP-ID: mp-780881, 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_Li4Mn3Cr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59510341
_cell_length_b   8.95588385
_cell_length_c   5.28578598
_cell_angle_alpha   80.22068098
_cell_angle_beta   66.89948171
_cell_angle_gamma   32.87983731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cr3O12
_chemical_formula_sum   'Li4 Mn3 Cr3 O12'
_cell_volume   214.91186510
_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  0.82928400  0.82928400  0.17071600  1.0
  Li  Li1  1  0.17071600  0.17071600  0.82928400  1.0
  Li  Li2  1  0.92037300  0.92037300  0.57962700  1.0
  Li  Li3  1  0.57962700  0.57962700  0.92037300  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.66443000  0.66443000  0.33557000  1.0
  Mn  Mn6  1  0.33557000  0.33557000  0.66443000  1.0
  Cr  Cr7  1  0.41433500  0.41433500  0.08566500  1.0
  Cr  Cr8  1  0.08566500  0.08566500  0.41433500  1.0
  Cr  Cr9  1  0.75000000  0.75000000  0.75000000  1.0
  O  O10  1  0.21670400  0.78329600  0.21670400  1.0
  O  O11  1  0.45614100  0.86976900  0.10764400  1.0
  O  O12  1  0.87306900  0.30170900  0.17778500  1.0
  O  O13  1  0.10764400  0.56644500  0.45614100  1.0
  O  O14  1  0.64743600  0.17778500  0.30170900  1.0
  O  O15  1  0.30170900  0.87306900  0.64743600  1.0
  O  O16  1  0.52698300  0.97301700  0.52698300  1.0
  O  O17  1  0.86976900  0.45614100  0.56644500  1.0
  O  O18  1  0.78329600  0.21670400  0.78329600  1.0
  O  O19  1  0.17778500  0.64743600  0.87306900  1.0
  O  O20  1  0.56644500  0.10764400  0.86976900  1.0
  O  O21  1  0.97301700  0.52698300  0.97301700  1.0

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