Li4Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-754443 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cr3NiO8

MP-ID

mp-754443

Elements

Sites

Density

4.2548

g/cm³

Volume

144.57

Å³

Cell a

5.1006

Cell b

5.1108

Cell c

5.8783

α Angle

90.11

β Angle

106.67

γ Angle

99.53

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	4.8123	100.0	(1,0,0)
35.68	2.5167	14.1	(0,2,0)
35.76	2.5112	13.9	(0,1,-2)
35.82	2.5066	13.8	(1,-1,-2)
37.34	2.4081	4.2	(1,-2,0)
37.37	2.4061	4.5	(2,0,0)
37.41	2.4040	4.2	(1,1,-2)
37.44	2.4019	4.1	(0,1,2)
43.36	2.0866	26.8	(1,2,0)
43.45	2.0829	26.6	(1,-1,2)
43.53	2.0790	26.5	(2,-1,-2)
47.54	1.9126	4.4	(2,-2,0)
47.58	1.9110	4.4	(2,1,-2)
47.59	1.9109	4.5	(1,1,2)
57.38	1.6057	4.6	(2,2,0)
57.45	1.6041	1.9	(3,0,0)
57.46	1.6038	4.6	(2,-1,2)
57.55	1.6015	4.6	(3,-1,-2)
63.02	1.4751	7.3	(0,3,-2)
63.10	1.4734	7.0	(3,-2,0)
63.11	1.4732	7.0	(2,1,2)
63.13	1.4728	7.0	(3,1,-2)
63.13	1.4727	7.3	(1,-3,-2)
63.28	1.4696	7.2	(1,0,-4)

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Energy Properties

Formation Energy/atom

-2.13042

eV/atom

Energy/atom

-7.25284

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-6.3757

eV/atom

Volume/atom

9.04

Å³

c/a Ratio

1.1525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9981

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082990

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)

aaabzgbt aaadxitn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754443

Reference Citation

The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-754443, 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   5.10062700
_cell_length_b   5.11077780
_cell_length_c   5.87826643
_cell_angle_alpha   90.10518073
_cell_angle_beta   106.67186777
_cell_angle_gamma   99.52520490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3NiO8
_chemical_formula_sum   'Li4 Cr3 Ni1 O8'
_cell_volume   144.57296718
_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  0.49471200  0.74803200  0.87168700  1.0
  Li  Li1  1  0.50528800  0.25196800  0.12831300  1.0
  Li  Li2  1  0.50029500  0.74602100  0.37764400  1.0
  Li  Li3  1  0.49970500  0.25397900  0.62235600  1.0
  Cr  Cr4  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr5  1  0.99843500  0.99733300  0.25207100  1.0
  Cr  Cr6  1  0.00156500  0.00266700  0.74792900  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.22327100  0.86999400  0.05406600  1.0
  O  O9  1  0.77672900  0.13000600  0.94593400  1.0
  O  O10  1  0.22279200  0.36913300  0.30402400  1.0
  O  O11  1  0.77136300  0.63544100  0.18658100  1.0
  O  O12  1  0.23022100  0.88191200  0.55522000  1.0
  O  O13  1  0.76977900  0.11808800  0.44478000  1.0
  O  O14  1  0.22863700  0.36455900  0.81341900  1.0
  O  O15  1  0.77720800  0.63086700  0.69597600  1.0

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