Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-754279 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-754279

Elements

Sites

Density

4.2184

g/cm³

Volume

145.82

Å³

Cell a

5.1373

Cell b

5.8859

Cell c

5.8859

α Angle

60.39

β Angle

73.19

γ Angle

73.19

Space Group

C2/m

Point Group

2/m

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
18.33	4.8414	100.0	(1,0,0)
35.64	2.5188	13.7	(0,2,0)
35.64	2.5188	13.7	(0,0,2)
35.81	2.5075	14.1	(1,2,2)
37.14	2.4207	4.5	(2,0,0)
37.23	2.4150	4.2	(1,0,2)
37.23	2.4150	4.2	(1,2,0)
37.52	2.3971	4.1	(0,2,2)
43.31	2.0892	26.5	(1,-2,0)
43.31	2.0892	26.5	(1,0,-2)
43.34	2.0879	26.7	(2,2,2)
47.29	1.9223	4.6	(2,0,2)
47.29	1.9223	4.6	(2,2,0)
47.63	1.9092	4.3	(1,-2,-2)
57.07	1.6138	1.9	(3,0,0)
57.16	1.6115	4.5	(3,2,2)
57.23	1.6097	4.6	(2,-2,0)
57.23	1.6097	4.6	(2,0,-2)
62.68	1.4823	7.1	(3,0,2)
62.68	1.4823	7.1	(3,2,0)
62.78	1.4802	7.2	(0,2,-2)
63.05	1.4744	6.9	(2,-2,-2)
63.19	1.4714	7.2	(1,4,2)
63.19	1.4714	7.2	(1,2,4)

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Energy Properties

Formation Energy/atom

-2.18420

eV/atom

Energy/atom

-7.30662

eV/atom

Energy above Hull

0.0185

eV/atom

Uncorrected Energy

-6.4295

eV/atom

Volume/atom

9.11

Å³

c/a Ratio

1.1457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013720

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.2793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.832%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0782

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.044

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabueis aaacxbze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754279

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-754279, 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_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13729986
_cell_length_b   5.88591028
_cell_length_c   5.88590474
_cell_angle_alpha   60.39121935
_cell_angle_beta   73.19441116
_cell_angle_gamma   73.19461923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li4 Cr3 Ni1 O8'
_cell_volume   145.82175775
_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  0.00129000  0.50106200  0.50101600  1.0
  Li  Li1  1  0.99871700  0.99902100  0.99896100  1.0
  Li  Li2  1  0.00002300  0.99363300  0.50644400  1.0
  Li  Li3  1  0.00001900  0.50649000  0.99358600  1.0
  Cr  Cr4  1  0.50001700  0.24996100  0.25001300  1.0
  Cr  Cr5  1  0.49995400  0.24999700  0.75003800  1.0
  Cr  Cr6  1  0.50001100  0.74999100  0.24997800  1.0
  Ni  Ni7  1  0.49998700  0.74997800  0.74998100  1.0
  O  O8  1  0.27187100  0.61905400  0.61901000  1.0
  O  O9  1  0.72813900  0.88091800  0.88087100  1.0
  O  O10  1  0.27281800  0.12208000  0.12215800  1.0
  O  O11  1  0.72701100  0.37794300  0.37801900  1.0
  O  O12  1  0.72567400  0.36377900  0.89637800  1.0
  O  O13  1  0.72568700  0.89634800  0.36377600  1.0
  O  O14  1  0.27438300  0.13605600  0.60372500  1.0
  O  O15  1  0.27440000  0.60368800  0.13604900  1.0

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