Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-768717 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-768717

Elements

Sites

Density

4.2523

g/cm³

Volume

289.32

Å³

Cell a

5.1099

Cell b

5.8905

Cell c

10.2061

α Angle

89.83

β Angle

99.61

γ Angle

107.00

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
18.44	4.8125	100.0	(1,0,0)
35.68	2.5164	14.2	(1,-2,-2)
35.73	2.5128	14.0	(0,0,4)
35.81	2.5073	13.9	(0,2,-2)
37.37	2.4062	4.5	(2,0,0)
37.38	2.4055	4.2	(0,2,2)
37.39	2.4053	4.2	(1,0,-4)
37.39	2.4051	4.2	(1,-2,2)
43.33	2.0880	27.0	(2,-2,-2)
43.42	2.0839	26.9	(1,0,4)
43.56	2.0779	26.6	(1,2,-2)
47.51	1.9137	4.6	(2,-2,2)
47.57	1.9116	4.5	(2,0,-4)
47.61	1.9101	4.5	(1,2,2)
57.33	1.6071	4.6	(3,-2,-2)
57.44	1.6043	4.6	(2,0,4)
57.45	1.6042	1.9	(3,0,0)
57.60	1.6002	4.6	(2,2,-2)
63.02	1.4751	7.1	(3,-2,2)
63.03	1.4749	7.3	(1,-2,-6)
63.11	1.4731	7.0	(3,0,-4)
63.14	1.4726	7.3	(1,-4,0)
63.18	1.4717	7.0	(2,2,2)
63.21	1.4711	7.3	(0,2,-6)

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Energy Properties

Formation Energy/atom

-2.17921

eV/atom

Energy/atom

-7.30163

eV/atom

Energy above Hull

0.0235

eV/atom

Uncorrected Energy

-6.4245

eV/atom

Volume/atom

9.04

Å³

c/a Ratio

1.9973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069130

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)

aaaecsyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768717

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-768717, 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   5.10989200
_cell_length_b   5.89050263
_cell_length_c   10.20608167
_cell_angle_alpha   89.83011874
_cell_angle_beta   99.60828176
_cell_angle_gamma   106.99762711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li8 Cr6 Ni2 O16'
_cell_volume   289.31829504
_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  0.00074400  0.24537400  0.25380600  1.0
  Li  Li1  1  0.99621200  0.24302000  0.74967100  1.0
  Li  Li2  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li4  1  0.00378800  0.75698000  0.25032900  1.0
  Li  Li5  1  0.99925600  0.75462600  0.74619400  1.0
  Li  Li6  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li7  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr8  1  0.49953400  0.12392500  0.87333000  1.0
  Cr  Cr9  1  0.50046600  0.87607500  0.12667000  1.0
  Cr  Cr10  1  0.50081300  0.62585200  0.87365400  1.0
  Cr  Cr11  1  0.50049800  0.62866300  0.37769700  1.0
  Cr  Cr12  1  0.49918700  0.37414800  0.12634600  1.0
  Cr  Cr13  1  0.49950200  0.37133700  0.62230300  1.0
  Ni  Ni14  1  0.49897400  0.12485300  0.37473000  1.0
  Ni  Ni15  1  0.50102600  0.87514700  0.62527000  1.0
  O  O16  1  0.26957700  0.06503300  0.18520700  1.0
  O  O17  1  0.26689800  0.07475600  0.69143500  1.0
  O  O18  1  0.72557900  0.18245100  0.06068300  1.0
  O  O19  1  0.72299900  0.18585900  0.56381100  1.0
  O  O20  1  0.27442100  0.81754900  0.93931700  1.0
  O  O21  1  0.73042300  0.93496700  0.81479300  1.0
  O  O22  1  0.27700100  0.81414100  0.43618900  1.0
  O  O23  1  0.73310200  0.92524400  0.30856500  1.0
  O  O24  1  0.27399600  0.56857200  0.19127100  1.0
  O  O25  1  0.72357700  0.68123600  0.06025900  1.0
  O  O26  1  0.27893000  0.56486800  0.68871100  1.0
  O  O27  1  0.73317700  0.67456000  0.55672800  1.0
  O  O28  1  0.27642300  0.31876400  0.93974100  1.0
  O  O29  1  0.72600400  0.43142800  0.80872900  1.0
  O  O30  1  0.26682300  0.32544000  0.44327200  1.0
  O  O31  1  0.72107000  0.43513200  0.31128900  1.0

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