Li3Cr(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-754431 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Cr(NiO3)2

MP-ID

mp-754431

Elements

Sites

Density

4.5071

g/cm³

Volume

105.44

Å³

Cell a

6.5956

Cell b

6.5956

Cell c

5.8076

α Angle

77.44

β Angle

77.44

γ Angle

25.35

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.62	4.7642	100.0	(1,1,1)
35.69	2.5160	16.6	(2,2,-1)
36.29	2.4754	27.8	(1,0,-1)
37.66	2.3882	5.1	(1,1,-2)
37.77	2.3821	5.3	(2,2,2)
37.80	2.3800	9.9	(2,1,0)
43.27	2.0910	27.2	(3,3,0)
44.18	2.0500	50.6	(1,0,2)
47.97	1.8966	10.6	(3,2,1)
48.22	1.8871	4.6	(0,0,3)
57.36	1.6062	4.6	(4,4,1)
58.08	1.5881	2.2	(3,3,3)
58.43	1.5795	9.4	(2,1,3)
63.49	1.4652	14.5	(3,2,-2)
63.63	1.4624	14.0	(4,3,2)
64.14	1.4519	6.7	(1,1,4)
64.37	1.4472	7.0	(1,-1,0)
66.50	1.4060	4.6	(4,3,-1)
67.09	1.3950	5.4	(2,1,-3)
67.66	1.3847	4.8	(2,0,1)
74.93	1.2674	1.3	(3,3,-3)
75.73	1.2559	1.7	(5,4,0)
75.83	1.2545	3.0	(3,1,-1)
76.86	1.2403	1.7	(1,0,-4)

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Energy Properties

Formation Energy/atom

-1.79810

eV/atom

Energy/atom

-6.51709

eV/atom

Energy above Hull

0.0614

eV/atom

Uncorrected Energy

-5.5835

eV/atom

Volume/atom

8.79

Å³

c/a Ratio

0.8805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047420

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.6922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0631

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhnu aaaecxwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754431

Reference Citation

The crystal structure and related material properties of Li3Cr(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-754431, 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_Li3Cr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59555195
_cell_length_b   6.59555195
_cell_length_c   5.80755599
_cell_angle_alpha   77.43690992
_cell_angle_beta   77.43690992
_cell_angle_gamma   25.35038322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr(NiO3)2
_chemical_formula_sum   'Li3 Cr1 Ni2 O6'
_cell_volume   105.44438161
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.66874400  0.66874400  0.67354200  1.0
  Li  Li2  1  0.33125600  0.33125600  0.32645800  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni4  1  0.66624700  0.66624700  0.16314600  1.0
  Ni  Ni5  1  0.33375300  0.33375300  0.83685400  1.0
  O  O6  1  0.15803600  0.15803600  0.40383400  1.0
  O  O7  1  0.83128300  0.83128300  0.06712900  1.0
  O  O8  1  0.84196400  0.84196400  0.59616600  1.0
  O  O9  1  0.50191700  0.50191700  0.73174100  1.0
  O  O10  1  0.49808300  0.49808300  0.26825900  1.0
  O  O11  1  0.16871700  0.16871700  0.93287100  1.0

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