Li3Cr2Fe5O12

High-Entropy Materials HEA

MP-ID: mp-756384 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li3Cr2Fe5O12

MP-ID

mp-756384

Elements

Sites

Density

4.3520

g/cm³

Volume

227.42

Å³

Cell a

5.1902

Cell b

5.1902

Cell c

10.0370

α Angle

84.52

β Angle

84.52

γ Angle

120.97

Space Group

Point Group

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
8.98	9.8463	14.5	(0,0,1)
18.02	4.9232	56.3	(0,0,2)
19.65	4.5167	24.5	(1,-1,0)
20.25	4.3857	6.9	(1,0,0)
20.73	4.2855	18.7	(1,0,1)
21.65	4.1054	6.7	(1,-1,1)
23.57	3.7753	36.5	(1,0,-1)
24.79	3.5912	3.9	(1,0,2)
26.79	3.3282	13.3	(1,-1,2)
27.17	3.2821	2.1	(0,0,3)
29.48	3.0295	4.1	(1,0,-2)
31.14	2.8717	13.4	(1,0,3)
34.75	2.5818	1.9	(2,-1,0)
35.04	2.5609	10.9	(2,-1,1)
35.80	2.5083	6.3	(1,1,0)
36.50	2.4616	12.0	(0,0,4)
36.86	2.4383	22.0	(2,-1,-1)
36.88	2.4370	3.7	(1,0,-3)
36.93	2.4341	10.9	(1,1,2)
37.69	2.3865	1.7	(2,-1,2)
38.80	2.3212	1.0	(1,0,4)
39.92	2.2584	2.7	(2,-2,0)
41.17	2.1928	3.9	(2,0,0)
41.79	2.1614	3.3	(1,-1,4)

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Energy Properties

Formation Energy/atom

-1.84865

eV/atom

Energy/atom

-7.61040

eV/atom

Energy above Hull

0.1571

eV/atom

Uncorrected Energy

-6.5412

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

1.9338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.136320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6196

J/mol·K

Ω Parameter

160.2536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9784

smaller = more stable mixing

VEC

4.682

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.042

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8346

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmaf aaaefzqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756384

Reference Citation

The crystal structure and related material properties of Li3Cr2Fe5O12 were obtained from the Materials Project database (MP-ID: mp-756384, 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_Li3Cr2Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19021742
_cell_length_b   5.19021742
_cell_length_c   10.03698681
_cell_angle_alpha   84.51652073
_cell_angle_beta   84.51652073
_cell_angle_gamma   120.97326996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr2Fe5O12
_chemical_formula_sum   'Li3 Cr2 Fe5 O12'
_cell_volume   227.42244996
_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  0.67238100  0.83388400  0.74122000  1.0
  Li  Li1  1  0.16611600  0.32761900  0.25878000  1.0
  Li  Li2  1  0.08842700  0.91157300  0.50000000  1.0
  Cr  Cr3  1  0.75383100  0.24616900  0.50000000  1.0
  Cr  Cr4  1  0.24866200  0.75133800  0.00000000  1.0
  Fe  Fe5  1  0.91915400  0.08084600  0.00000000  1.0
  Fe  Fe6  1  0.00170600  0.51824800  0.74425400  1.0
  Fe  Fe7  1  0.48175200  0.99829400  0.25574600  1.0
  Fe  Fe8  1  0.58120900  0.41879100  0.00000000  1.0
  Fe  Fe9  1  0.42684500  0.57315500  0.50000000  1.0
  O  O10  1  0.87008300  0.36173900  0.11266800  1.0
  O  O11  1  0.94887500  0.77680600  0.88902400  1.0
  O  O12  1  0.71513800  0.53986700  0.60258200  1.0
  O  O13  1  0.63826100  0.12991700  0.88733200  1.0
  O  O14  1  0.46013300  0.28486200  0.39741800  1.0
  O  O15  1  0.77019200  0.98977900  0.38569400  1.0
  O  O16  1  0.22319400  0.05112500  0.11097600  1.0
  O  O17  1  0.53167800  0.71586100  0.11074500  1.0
  O  O18  1  0.39400800  0.85151200  0.61276000  1.0
  O  O19  1  0.01022100  0.22980800  0.61430600  1.0
  O  O20  1  0.28413900  0.46832200  0.88925500  1.0
  O  O21  1  0.14848800  0.60599200  0.38724000  1.0

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