Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-754314 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-754314

Elements

Sites

Density

4.2028

g/cm³

Volume

146.36

Å³

Cell a

5.9272

Cell b

5.9314

Cell c

5.9314

α Angle

120.33

β Angle

120.32

γ Angle

59.68

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.28	4.8537	100.0	(1,1,-1)
35.67	2.5168	14.2	(1,-1,1)
35.68	2.5167	13.6	(1,-1,-1)
35.68	2.5166	13.6	(1,1,1)
37.04	2.4268	4.5	(2,2,-2)
37.29	2.4115	8.2	(0,2,0)
37.31	2.4100	4.1	(2,0,0)
43.24	2.0921	26.7	(0,2,-2)
43.27	2.0910	26.6	(2,0,-2)
43.27	2.0910	26.6	(2,2,0)
47.32	1.9212	4.5	(1,1,-3)
47.32	1.9212	4.5	(1,3,-1)
47.36	1.9197	4.3	(3,1,-1)
56.91	1.6179	1.9	(3,3,-3)
57.07	1.6138	4.5	(1,3,-3)
57.11	1.6129	4.7	(3,1,-3)
57.11	1.6128	4.7	(3,3,-1)
62.65	1.4828	7.1	(2,2,-4)
62.65	1.4828	7.1	(2,4,-2)
62.70	1.4818	7.0	(4,2,-2)
63.00	1.4754	7.3	(0,2,2)
63.02	1.4751	7.2	(2,-2,0)
63.02	1.4751	7.2	(2,0,2)
66.20	1.4117	2.2	(1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.18023

eV/atom

Energy/atom

-7.30264

eV/atom

Energy above Hull

0.0225

eV/atom

Uncorrected Energy

-6.4255

eV/atom

Volume/atom

9.15

Å³

c/a Ratio

1.0007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068330

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)

aaabzfwl aaaecmif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754314

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-754314, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92716013
_cell_length_b   5.93135292
_cell_length_c   5.93142837
_cell_angle_alpha   120.33261964
_cell_angle_beta   120.32156495
_cell_angle_gamma   59.67968590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li4 Cr3 Ni1 O8'
_cell_volume   146.36184329
_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  0.50000200  0.49995900  0.50003100  1.0
  Li  Li1  1  0.00005900  0.99995000  0.50000600  1.0
  Li  Li2  1  0.00009200  0.50007400  0.00012700  1.0
  Li  Li3  1  0.50013400  0.99997400  0.00006800  1.0
  Cr  Cr4  1  0.99976800  0.49995800  0.50003900  1.0
  Cr  Cr5  1  0.49979500  0.49995000  0.99967100  1.0
  Cr  Cr6  1  0.49993100  0.99996700  0.49997800  1.0
  Ni  Ni7  1  0.00008300  0.00013400  0.99999300  1.0
  O  O8  1  0.74289700  0.74244100  0.25754700  1.0
  O  O9  1  0.25710800  0.25753100  0.74246500  1.0
  O  O10  1  0.24141100  0.23925000  0.25605600  1.0
  O  O11  1  0.24139700  0.74402700  0.76078000  1.0
  O  O12  1  0.73569100  0.24681500  0.75314200  1.0
  O  O13  1  0.75863200  0.76083700  0.74408700  1.0
  O  O14  1  0.75861300  0.25599100  0.23918900  1.0
  O  O15  1  0.26438300  0.75313700  0.24682300  1.0

Get direct link