Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-768769 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-768769

Elements

Sites

Density

4.2207

g/cm³

Volume

291.48

Å³

Cell a

5.1224

Cell b

7.8023

Cell c

7.8111

α Angle

94.14

β Angle

108.98

γ Angle

96.31

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.39	4.8247	100.0	(1,0,-1)
35.58	2.5233	14.3	(1,-1,2)
35.68	2.5163	13.9	(0,2,2)
35.69	2.5155	14.0	(0,3,-1)
37.27	2.4124	4.2	(0,1,-3)
37.27	2.4124	4.5	(2,0,-2)
37.29	2.4113	4.2	(1,2,1)
37.31	2.4100	4.2	(1,-3,0)
43.22	2.0933	27.1	(2,-1,1)
43.38	2.0861	26.8	(1,-2,-3)
43.38	2.0860	26.9	(1,3,-2)
47.41	1.9175	4.6	(2,2,0)
47.44	1.9166	4.6	(2,-3,-1)
47.46	1.9156	4.5	(1,1,-4)
57.18	1.6110	4.6	(3,-1,0)
57.29	1.6082	1.9	(3,0,-3)
57.36	1.6064	4.6	(2,3,-3)
57.36	1.6063	4.6	(2,-2,-4)
62.88	1.4779	7.4	(1,1,4)
62.89	1.4779	7.1	(3,2,-1)
62.91	1.4773	7.4	(1,-4,3)
62.91	1.4773	7.1	(3,-3,-2)
62.98	1.4759	7.0	(2,1,-5)
63.06	1.4742	7.4	(0,5,1)

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Energy Properties

Formation Energy/atom

-2.17881

eV/atom

Energy/atom

-7.30123

eV/atom

Energy above Hull

0.0239

eV/atom

Uncorrected Energy

-6.4241

eV/atom

Volume/atom

9.11

Å³

c/a Ratio

1.5249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068620

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 (1)

aaadyykx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768769

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-768769, 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_Li4Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12237100
_cell_length_b   7.80230236
_cell_length_c   7.81112739
_cell_angle_alpha   94.13700340
_cell_angle_beta   108.98043342
_cell_angle_gamma   96.30708318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li8 Cr6 Ni2 O16'
_cell_volume   291.48269232
_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  0.87384300  0.62764500  0.87246100  1.0
  Li  Li1  1  0.62283100  0.86865100  0.62304000  1.0
  Li  Li2  1  0.74837500  0.24762000  0.74586600  1.0
  Li  Li3  1  0.25162500  0.75238000  0.25413400  1.0
  Li  Li4  1  0.37716900  0.13134900  0.37696000  1.0
  Li  Li5  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li6  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li7  1  0.12615700  0.37235500  0.12753900  1.0
  Cr  Cr8  1  0.18743800  0.06238500  0.68589300  1.0
  Cr  Cr9  1  0.31014100  0.43813600  0.80727300  1.0
  Cr  Cr10  1  0.81256200  0.93761500  0.31410700  1.0
  Cr  Cr11  1  0.43736600  0.81147300  0.93586200  1.0
  Cr  Cr12  1  0.56263400  0.18852700  0.06413800  1.0
  Cr  Cr13  1  0.68985900  0.56186400  0.19272700  1.0
  Ni  Ni14  1  0.06315900  0.68914600  0.56296500  1.0
  Ni  Ni15  1  0.93684100  0.31085400  0.43703500  1.0
  O  O16  1  0.46433300  0.65354100  0.72867900  1.0
  O  O17  1  0.05354100  0.84622000  0.78107600  1.0
  O  O18  1  0.57407700  0.02976700  0.84899200  1.0
  O  O19  1  0.66011300  0.71946500  0.39488100  1.0
  O  O20  1  0.19884800  0.90791200  0.47061600  1.0
  O  O21  1  0.33988700  0.28053500  0.60511900  1.0
  O  O22  1  0.80115200  0.09208800  0.52938400  1.0
  O  O23  1  0.82408300  0.77935300  0.10006500  1.0
  O  O24  1  0.94645900  0.15378000  0.21892400  1.0
  O  O25  1  0.93360200  0.46935600  0.65567100  1.0
  O  O26  1  0.42592300  0.97023300  0.15100800  1.0
  O  O27  1  0.06639800  0.53064400  0.34432900  1.0
  O  O28  1  0.53566700  0.34645900  0.27132100  1.0
  O  O29  1  0.69529600  0.40635700  0.97510000  1.0
  O  O30  1  0.17591700  0.22064700  0.89993500  1.0
  O  O31  1  0.30470400  0.59364300  0.02490000  1.0

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