Li5Cr2Ni5O12

High-Entropy Materials HEA

MP-ID: mp-774237 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Cr2Ni5O12

MP-ID

mp-774237

Elements

Sites

Density

4.8311

g/cm³

Volume

214.53

Å³

Cell a

5.1157

Cell b

5.1157

Cell c

9.7711

α Angle

84.65

β Angle

84.65

γ Angle

121.29

Space Group

Point Group

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
9.22	9.5929	15.7	(0,0,1)
18.50	4.7965	36.9	(0,0,2)
19.91	4.4588	21.9	(1,-1,0)
20.60	4.3106	7.3	(1,0,0)
21.14	4.2020	22.6	(1,0,1)
21.98	4.0434	5.6	(1,-1,1)
24.00	3.7080	27.7	(1,0,-1)
25.38	3.5096	4.2	(1,0,2)
27.31	3.2657	13.1	(1,-1,2)
27.90	3.1976	1.8	(0,0,3)
30.09	2.9698	3.0	(1,0,-2)
31.95	2.8009	10.3	(1,0,3)
34.52	2.5985	1.2	(1,-1,3)
35.27	2.5448	1.6	(2,-1,0)
35.60	2.5219	10.1	(2,-1,1)
36.49	2.4621	4.3	(1,1,0)
37.44	2.4020	26.4	(2,-1,-1)
37.50	2.3982	13.1	(0,0,4)
37.71	2.3853	6.0	(1,0,-3)
37.77	2.3820	12.8	(1,1,2)
38.38	2.3454	1.3	(2,-1,2)
39.48	2.2826	1.1	(1,1,-1)
39.86	2.2617	1.1	(1,0,4)
40.46	2.2294	2.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.74873

eV/atom

Energy/atom

-6.62902

eV/atom

Energy above Hull

0.0496

eV/atom

Uncorrected Energy

-5.5896

eV/atom

Volume/atom

8.94

Å³

c/a Ratio

1.9100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060590

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

1.9382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.045%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0261

smaller = more stable mixing

VEC

4.792

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.436

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhjx aaaeajsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774237

Reference Citation

The crystal structure and related material properties of Li5Cr2Ni5O12 were obtained from the Materials Project database (MP-ID: mp-774237, 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_Li5Cr2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11569181
_cell_length_b   5.11569181
_cell_length_c   9.77111095
_cell_angle_alpha   84.65273787
_cell_angle_beta   84.65273787
_cell_angle_gamma   121.29044020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr2Ni5O12
_chemical_formula_sum   'Li5 Cr2 Ni5 O12'
_cell_volume   214.53343524
_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  0.82963500  0.67062500  0.75204200  1.0
  Li  Li1  1  0.67230100  0.82940000  0.24691900  1.0
  Li  Li2  1  0.32937500  0.17036500  0.24795800  1.0
  Li  Li3  1  0.17060000  0.32769900  0.75308100  1.0
  Li  Li4  1  0.08113500  0.91886500  0.00000000  1.0
  Cr  Cr5  1  0.74325800  0.25674200  0.00000000  1.0
  Cr  Cr6  1  0.25094200  0.74905800  0.50000000  1.0
  Ni  Ni7  1  0.91837900  0.08162100  0.50000000  1.0
  Ni  Ni8  1  0.00289300  0.50763500  0.24651100  1.0
  Ni  Ni9  1  0.49236500  0.99710700  0.75348900  1.0
  Ni  Ni10  1  0.58145100  0.41854900  0.50000000  1.0
  Ni  Ni11  1  0.41596500  0.58403500  0.00000000  1.0
  O  O12  1  0.04867400  0.23983800  0.11498200  1.0
  O  O13  1  0.76016200  0.95132600  0.88501800  1.0
  O  O14  1  0.88702900  0.38647800  0.61618100  1.0
  O  O15  1  0.61352200  0.11297100  0.38381900  1.0
  O  O16  1  0.70643600  0.52137200  0.11679600  1.0
  O  O17  1  0.47862800  0.29356400  0.88320400  1.0
  O  O18  1  0.52318700  0.71252000  0.61911100  1.0
  O  O19  1  0.28748000  0.47681300  0.38088900  1.0
  O  O20  1  0.40509600  0.88657500  0.11631700  1.0
  O  O21  1  0.11342500  0.59490400  0.88368300  1.0
  O  O22  1  0.21164000  0.02357700  0.62030100  1.0
  O  O23  1  0.97642300  0.78836000  0.37969900  1.0

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