Li2CrNiO4

High-Entropy Materials HEA

MP-ID: mp-754910 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2CrNiO4

MP-ID

mp-754910

Elements

Sites

Density

4.4344

g/cm³

Volume

70.61

Å³

Cell a

5.1637

Cell b

5.1637

Cell c

5.1637

α Angle

133.76

β Angle

133.76

γ Angle

67.46

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
20.68	4.2944	1.2	(1,1,-1)
24.27	3.6669	100.0	(1,0,-1)
24.27	3.6668	50.0	(1,0,0)
24.27	3.6668	50.0	(0,1,0)
37.72	2.3846	9.5	(2,0,-1)
37.72	2.3846	9.5	(1,1,-2)
37.72	2.3846	9.5	(0,2,-1)
37.72	2.3846	9.5	(1,1,0)
38.49	2.3388	7.9	(2,1,-2)
38.49	2.3388	7.9	(1,2,-2)
38.49	2.3388	7.9	(2,1,-1)
38.49	2.3388	7.9	(1,2,-1)
42.08	2.1472	55.0	(2,2,-2)
44.70	2.0275	48.4	(1,-1,1)
44.70	2.0275	48.4	(1,-1,-1)
51.51	1.7743	5.6	(1,-2,1)
51.51	1.7743	5.6	(2,-1,-1)
51.51	1.7743	5.6	(2,-1,0)
51.51	1.7743	5.6	(1,-2,0)
51.51	1.7743	5.6	(0,1,-2)
51.51	1.7743	5.6	(1,0,-2)
51.51	1.7743	5.6	(1,0,1)
51.51	1.7743	5.6	(0,1,1)
58.34	1.5817	5.4	(3,2,-3)

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Energy Properties

Formation Energy/atom

-1.92402

eV/atom

Energy/atom

-6.80438

eV/atom

Energy above Hull

0.0727

eV/atom

Uncorrected Energy

-5.8934

eV/atom

Volume/atom

8.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9755

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056300

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)

aaabzhmo aaacuysr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754910

Reference Citation

The crystal structure and related material properties of Li2CrNiO4 were obtained from the Materials Project database (MP-ID: mp-754910, 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   5.16367385
_cell_length_b   5.16366781
_cell_length_c   5.16368442
_cell_angle_alpha   133.76175663
_cell_angle_beta   133.76172629
_cell_angle_gamma   67.46073997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrNiO4
_chemical_formula_sum   'Li2 Cr1 Ni1 O4'
_cell_volume   70.61238953
_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  0.25000000  0.75000100  0.50000000  1.0
  Li  Li1  1  0.49999900  0.50000100  0.00000000  1.0
  Cr  Cr2  1  0.75000300  0.24999800  0.50000000  1.0
  Ni  Ni3  1  0.99999900  0.00000000  0.00000000  1.0
  O  O4  1  0.51776200  0.01776300  0.50000000  1.0
  O  O5  1  0.23107200  0.23107000  0.00000100  1.0
  O  O6  1  0.98223600  0.48223700  0.50000100  1.0
  O  O7  1  0.76892800  0.76892900  0.99999800  1.0

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