Li2CrNiO4

High-Entropy Materials HEA

MP-ID: mp-762507 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Li2CrNiO4

MP-ID

mp-762507

Elements

Sites

Density

4.4352

g/cm³

Volume

141.20

Å³

Cell a

5.8482

Cell b

5.8482

Cell c

5.8482

α Angle

120.22

β Angle

120.00

γ Angle

89.81

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.57	4.7777	100.0	(0,1,-1)
18.61	4.7671	80.2	(1,0,-1)
35.97	2.4970	18.9	(1,2,-2)
35.99	2.4955	9.3	(2,1,-2)
36.03	2.4926	20.6	(1,-2,1)
36.10	2.4881	29.5	(2,-1,-1)
37.65	2.3888	17.0	(0,2,-2)
37.74	2.3836	17.1	(2,0,-2)
43.71	2.0710	47.0	(2,2,-2)
43.86	2.0643	93.0	(2,-2,0)
47.92	1.8982	5.4	(0,3,-2)
47.94	1.8976	5.1	(1,-2,2)
47.98	1.8962	13.0	(3,0,-2)
48.10	1.8917	3.0	(2,-1,-2)
57.84	1.5941	4.1	(2,3,-3)
57.86	1.5937	4.0	(3,2,-3)
57.90	1.5926	2.9	(0,3,-3)
58.00	1.5903	9.8	(2,-3,1)
58.07	1.5883	7.3	(3,-2,-1)
63.64	1.4621	12.7	(2,-2,2)
63.65	1.4620	50.4	(4,0,-2)
63.88	1.4573	12.4	(2,-2,-2)
66.86	1.3993	3.8	(2,3,-4)
66.90	1.3985	4.3	(3,2,-4)

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Energy Properties

Formation Energy/atom

-1.95833

eV/atom

Energy/atom

-6.83869

eV/atom

Energy above Hull

0.0384

eV/atom

Uncorrected Energy

-5.9277

eV/atom

Volume/atom

8.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056660

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.4940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0692

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabypzo aaaefpgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762507

Reference Citation

The crystal structure and related material properties of Li2CrNiO4 were obtained from the Materials Project database (MP-ID: mp-762507, 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_Li2CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84814813
_cell_length_b   5.84814813
_cell_length_c   5.84814813
_cell_angle_alpha   120.21645757
_cell_angle_beta   119.99762575
_cell_angle_gamma   89.81480300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrNiO4
_chemical_formula_sum   'Li4 Cr2 Ni2 O8'
_cell_volume   141.19926007
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.74663500  0.76247100  0.98416400  1.0
  O  O9  1  0.75086300  0.23201400  0.98115100  1.0
  O  O10  1  0.27830600  0.76247100  0.51583600  1.0
  O  O11  1  0.75086300  0.76971200  0.51884900  1.0
  O  O12  1  0.24913700  0.23028800  0.48115100  1.0
  O  O13  1  0.72169400  0.23752900  0.48416400  1.0
  O  O14  1  0.24913700  0.76798600  0.01884900  1.0
  O  O15  1  0.25336500  0.23752900  0.01583600  1.0

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