Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-768700 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-768700

Elements

Sites

Density

4.2369

g/cm³

Volume

290.37

Å³

Cell a

5.1181

Cell b

7.7861

Cell c

7.7953

α Angle

81.97

β Angle

83.78

γ Angle

71.11

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
18.36	4.8314	100.0	(1,0,0)
35.67	2.5168	13.9	(0,2,-2)
35.75	2.5113	13.7	(0,1,3)
35.80	2.5081	13.7	(1,3,1)
37.22	2.4157	4.5	(2,0,0)
37.35	2.4078	4.1	(1,2,-2)
37.38	2.4055	4.1	(1,1,3)
37.40	2.4047	4.1	(0,3,1)
43.29	2.0900	26.6	(1,-2,2)
43.39	2.0852	26.5	(1,-1,-3)
43.47	2.0820	26.3	(2,3,1)
47.47	1.9154	4.4	(1,-3,-1)
47.48	1.9148	4.5	(2,1,3)
47.49	1.9147	4.4	(2,2,-2)
57.20	1.6105	1.9	(3,0,0)
57.21	1.6103	4.6	(2,-2,2)
57.32	1.6073	4.6	(2,-1,-3)
57.40	1.6052	4.6	(3,3,1)
62.89	1.4778	7.0	(2,-3,-1)
62.92	1.4770	7.0	(3,1,3)
62.95	1.4764	6.9	(3,2,-2)
63.04	1.4746	7.2	(0,1,-5)
63.12	1.4730	7.2	(1,5,-1)
63.25	1.4703	7.2	(1,4,4)

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Energy Properties

Formation Energy/atom

-2.17745

eV/atom

Energy/atom

-7.29987

eV/atom

Energy above Hull

0.0252

eV/atom

Uncorrected Energy

-6.4227

eV/atom

Volume/atom

9.07

Å³

c/a Ratio

1.5231

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

0.068880

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)

aaadyuil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768700

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-768700, 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   5.11808800
_cell_length_b   7.78612342
_cell_length_c   7.79531720
_cell_angle_alpha   81.96622472
_cell_angle_beta   83.78186574
_cell_angle_gamma   71.10924003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li8 Cr6 Ni2 O16'
_cell_volume   290.36722486
_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  0.99686400  0.56447900  0.81500200  1.0
  Li  Li1  1  0.00082100  0.31084300  0.56425200  1.0
  Li  Li2  1  0.00313600  0.43552100  0.18499800  1.0
  Li  Li3  1  0.00025100  0.93708100  0.69064500  1.0
  Li  Li4  1  0.99974900  0.06291900  0.30935500  1.0
  Li  Li5  1  0.00512100  0.18459800  0.94046000  1.0
  Li  Li6  1  0.99917900  0.68915700  0.43574800  1.0
  Li  Li7  1  0.99487900  0.81540200  0.05954000  1.0
  Cr  Cr8  1  0.49808100  0.24669900  0.75411500  1.0
  Cr  Cr9  1  0.49996200  0.37421900  0.37425400  1.0
  Cr  Cr10  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr11  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr12  1  0.50003800  0.62578100  0.62574600  1.0
  Cr  Cr13  1  0.50191900  0.75330100  0.24588500  1.0
  Ni  Ni14  1  0.50039100  0.12524200  0.12543300  1.0
  Ni  Ni15  1  0.49960900  0.87475800  0.87456700  1.0
  O  O16  1  0.72261600  0.41184600  0.78222200  1.0
  O  O17  1  0.28048000  0.46153900  0.59312500  1.0
  O  O18  1  0.71952000  0.53846100  0.40687500  1.0
  O  O19  1  0.26738000  0.09656800  0.71155200  1.0
  O  O20  1  0.72311200  0.16185500  0.53299400  1.0
  O  O21  1  0.72639200  0.29055000  0.15611900  1.0
  O  O22  1  0.27326200  0.21234000  0.34788400  1.0
  O  O23  1  0.72673800  0.78766000  0.65211600  1.0
  O  O24  1  0.73262000  0.90343200  0.28844800  1.0
  O  O25  1  0.26845200  0.34575800  0.96087600  1.0
  O  O26  1  0.27688800  0.83814500  0.46700600  1.0
  O  O27  1  0.72637500  0.04021000  0.90260900  1.0
  O  O28  1  0.27362500  0.95979000  0.09739100  1.0
  O  O29  1  0.73154800  0.65424200  0.03912400  1.0
  O  O30  1  0.27738400  0.58815400  0.21777800  1.0
  O  O31  1  0.27360800  0.70945000  0.84388100  1.0

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