Li4Cr2Ni5O12

High-Entropy Materials HEA

MP-ID: mp-780469 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li4Cr2Ni5O12

MP-ID

mp-780469

Elements

Sites

Density

4.8371

g/cm³

Volume

423.78

Å³

Cell a

8.8749

Cell b

4.9860

Cell c

9.7495

α Angle

79.20

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
9.23	9.5768	16.4	(0,0,1)
18.53	4.7884	43.2	(0,0,2)
20.01	4.4375	23.4	(2,0,0)
20.71	4.2881	8.5	(1,1,0)
21.27	4.1776	25.1	(1,1,1)
22.08	4.0262	5.9	(2,0,1)
24.09	3.6941	30.4	(1,1,-1)
25.51	3.4918	4.8	(1,1,2)
27.40	3.2548	13.7	(2,0,2)
27.95	3.1923	2.0	(0,0,3)
30.17	2.9620	3.2	(1,1,-2)
32.09	2.7892	11.2	(1,1,3)
34.61	2.5914	1.1	(2,0,3)
35.45	2.5322	1.8	(3,1,0)
35.79	2.5089	10.6	(3,1,1)
36.70	2.4488	4.7	(0,2,0)
37.57	2.3942	13.3	(0,0,4)
37.61	2.3915	26.2	(3,1,-1)
37.79	2.3804	5.8	(1,1,-3)
38.01	2.3675	12.6	(0,2,2)
38.58	2.3339	1.3	(3,1,2)
39.66	2.2725	1.2	(0,2,-1)
40.01	2.2537	1.1	(1,1,4)
40.66	2.2187	2.2	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.65464

eV/atom

Energy/atom

-6.66412

eV/atom

Energy above Hull

0.0991

eV/atom

Uncorrected Energy

-5.5795

eV/atom

Volume/atom

9.21

Å³

c/a Ratio

1.0986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1878

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8752

J/mol·K

Ω Parameter

2.1435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9996

smaller = more stable mixing

VEC

4.957

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8568

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzlys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780469

Reference Citation

The crystal structure and related material properties of Li4Cr2Ni5O12 were obtained from the Materials Project database (MP-ID: mp-780469, 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_Li4Cr2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87491600
_cell_length_b   4.98599800
_cell_length_c   9.74950889
_cell_angle_alpha   79.19886203
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr2Ni5O12
_chemical_formula_sum   'Li8 Cr4 Ni10 O24'
_cell_volume   423.77560511
_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  0.91962300  0.00266500  0.74318200  1.0
  Li  Li1  1  0.92627400  0.49541200  0.25361400  1.0
  Li  Li2  1  0.58062500  0.75977100  0.50177200  1.0
  Li  Li3  1  0.57758700  0.49539000  0.25380600  1.0
  Li  Li4  1  0.41962300  0.99733500  0.25681800  1.0
  Li  Li5  1  0.42627400  0.50458800  0.74638600  1.0
  Li  Li6  1  0.08062500  0.24022900  0.49822800  1.0
  Li  Li7  1  0.07758700  0.50461000  0.74619400  1.0
  Cr  Cr8  1  0.74241700  0.25657900  0.50053800  1.0
  Cr  Cr9  1  0.75081900  0.75099700  0.99640300  1.0
  Cr  Cr10  1  0.25081900  0.24900300  0.00359700  1.0
  Cr  Cr11  1  0.24241700  0.74342100  0.49946200  1.0
  Ni  Ni12  1  0.91845600  0.24894500  0.00309700  1.0
  Ni  Ni13  1  0.91827600  0.75310500  0.49871400  1.0
  Ni  Ni14  1  0.75045000  0.99205100  0.25385900  1.0
  Ni  Ni15  1  0.74500300  0.50710000  0.74609100  1.0
  Ni  Ni16  1  0.58290000  0.24501800  0.99949400  1.0
  Ni  Ni17  1  0.41827600  0.24689500  0.50128600  1.0
  Ni  Ni18  1  0.41845600  0.75105500  0.99690300  1.0
  Ni  Ni19  1  0.25045000  0.00794900  0.74614100  1.0
  Ni  Ni20  1  0.24500300  0.49290000  0.25390900  1.0
  Ni  Ni21  1  0.08290000  0.75498200  0.00050600  1.0
  O  O22  1  0.89767500  0.11078400  0.38838500  1.0
  O  O23  1  0.90348500  0.86364800  0.11548700  1.0
  O  O24  1  0.76650700  0.88253100  0.60952700  1.0
  O  O25  1  0.75479400  0.13126200  0.88619200  1.0
  O  O26  1  0.91006300  0.63187300  0.88081400  1.0
  O  O27  1  0.90239100  0.39562200  0.61675400  1.0
  O  O28  1  0.59185600  0.12838800  0.38066700  1.0
  O  O29  1  0.75976600  0.60102700  0.37888200  1.0
  O  O30  1  0.75080700  0.37227700  0.11704000  1.0
  O  O31  1  0.58977900  0.88028700  0.11586700  1.0
  O  O32  1  0.58981900  0.60597400  0.88658400  1.0
  O  O33  1  0.59076000  0.36616900  0.60929200  1.0
  O  O34  1  0.40348500  0.13635200  0.88451300  1.0
  O  O35  1  0.39767500  0.88921600  0.61161500  1.0
  O  O36  1  0.26650700  0.11746900  0.39047300  1.0
  O  O37  1  0.40239100  0.60437800  0.38324600  1.0
  O  O38  1  0.25479400  0.86873800  0.11380800  1.0
  O  O39  1  0.41006300  0.36812700  0.11918600  1.0
  O  O40  1  0.25976600  0.39897300  0.62111800  1.0
  O  O41  1  0.08977900  0.11971300  0.88413300  1.0
  O  O42  1  0.09185600  0.87161200  0.61933300  1.0
  O  O43  1  0.25080700  0.62772300  0.88296000  1.0
  O  O44  1  0.09076000  0.63383100  0.39070800  1.0
  O  O45  1  0.08981900  0.39402600  0.11341600  1.0

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