Li3Cr3NiO8

High-Entropy Materials HEA

MP-ID: mp-768676 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li3Cr3NiO8

MP-ID

mp-768676

Elements

Sites

Density

4.1719

g/cm³

Volume

578.73

Å³

Cell a

5.8466

Cell b

10.2002

Cell c

10.3101

α Angle

70.26

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
18.28	4.8522	100.0	(0,0,2)
35.70	2.5153	12.5	(0,4,2)
35.97	2.4968	24.3	(2,2,0)
37.06	2.4261	4.1	(0,0,4)
37.47	2.4002	3.3	(0,4,0)
37.50	2.3981	6.7	(2,2,2)
43.15	2.0966	22.7	(0,4,4)
43.58	2.0767	43.8	(2,2,-2)
47.44	1.9163	7.3	(2,2,4)
47.60	1.9102	3.5	(0,4,-2)
56.90	1.6183	4.8	(0,4,6)
56.93	1.6174	1.4	(0,0,6)
57.42	1.6048	9.4	(2,2,-4)
62.72	1.4814	11.4	(2,2,6)
63.01	1.4753	5.6	(0,4,-4)
63.28	1.4696	12.2	(2,6,2)
63.66	1.4617	5.9	(4,0,0)
66.33	1.4093	4.5	(2,6,4)
66.63	1.4036	4.5	(2,6,0)
66.85	1.3995	4.4	(4,0,2)
74.81	1.2692	1.2	(0,8,2)
75.18	1.2638	2.3	(4,4,2)
75.37	1.2610	1.2	(2,6,6)
75.43	1.2602	1.5	(2,2,-6)

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Energy Properties

Formation Energy/atom

-2.07912

eV/atom

Energy/atom

-7.41577

eV/atom

Energy above Hull

0.0671

eV/atom

Uncorrected Energy

-6.4802

eV/atom

Volume/atom

9.65

Å³

c/a Ratio

1.7635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

1.4714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0476

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.397

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedkon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768676

Reference Citation

The crystal structure and related material properties of Li3Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-768676, 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_Li3Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84658100
_cell_length_b   10.20018200
_cell_length_c   10.31013443
_cell_angle_alpha   70.26203770
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3NiO8
_chemical_formula_sum   'Li12 Cr12 Ni4 O32'
_cell_volume   578.73243112
_cell_formula_units_Z   4
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  0.75501600  0.75076100  0.99806800  1.0
  Li  Li2  1  0.24498400  0.75076100  0.99806800  1.0
  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li4  1  0.75501600  0.24923900  0.00193200  1.0
  Li  Li5  1  0.24498400  0.24923900  0.00193200  1.0
  Li  Li6  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li7  1  0.74785500  0.74900300  0.49939700  1.0
  Li  Li8  1  0.25214500  0.74900300  0.49939700  1.0
  Li  Li9  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li10  1  0.74785500  0.25099700  0.50060300  1.0
  Li  Li11  1  0.25214500  0.25099700  0.50060300  1.0
  Cr  Cr12  1  0.74979300  0.00050700  0.75036900  1.0
  Cr  Cr13  1  0.25020700  0.00050700  0.75036900  1.0
  Cr  Cr14  1  0.50000000  0.75411100  0.74425200  1.0
  Cr  Cr15  1  0.75102900  0.50114900  0.74931900  1.0
  Cr  Cr16  1  0.24897100  0.50114900  0.74931900  1.0
  Cr  Cr17  1  0.50000000  0.25096000  0.75135100  1.0
  Cr  Cr18  1  0.74979300  0.99949300  0.24963100  1.0
  Cr  Cr19  1  0.25020700  0.99949300  0.24963100  1.0
  Cr  Cr20  1  0.50000000  0.74904000  0.24864900  1.0
  Cr  Cr21  1  0.75102900  0.49885100  0.25068100  1.0
  Cr  Cr22  1  0.24897100  0.49885100  0.25068100  1.0
  Cr  Cr23  1  0.50000000  0.24588900  0.25574800  1.0
  Ni  Ni24  1  0.00000000  0.74732400  0.75456600  1.0
  Ni  Ni25  1  0.00000000  0.25066800  0.74843800  1.0
  Ni  Ni26  1  0.00000000  0.74933200  0.25156200  1.0
  Ni  Ni27  1  0.00000000  0.25267600  0.24543400  1.0
  O  O28  1  0.00000000  0.88306300  0.86677000  1.0
  O  O29  1  0.50000000  0.87675200  0.85684100  1.0
  O  O30  1  0.26651200  0.63304900  0.85563300  1.0
  O  O31  1  0.73348800  0.63304900  0.85563300  1.0
  O  O32  1  0.00000000  0.37484000  0.85642300  1.0
  O  O33  1  0.50000000  0.37978700  0.86308000  1.0
  O  O34  1  0.25002200  0.86844900  0.64395200  1.0
  O  O35  1  0.74997800  0.86844900  0.64395200  1.0
  O  O36  1  0.24015800  0.13516100  0.85485800  1.0
  O  O37  1  0.75984200  0.13516100  0.85485800  1.0
  O  O38  1  0.50000000  0.62470600  0.63932700  1.0
  O  O39  1  0.00000000  0.61780800  0.63505700  1.0
  O  O40  1  0.24151800  0.36619100  0.64456900  1.0
  O  O41  1  0.75848200  0.36619100  0.64456900  1.0
  O  O42  1  0.50000000  0.12469300  0.64255600  1.0
  O  O43  1  0.00000000  0.12241900  0.63688300  1.0
  O  O44  1  0.00000000  0.87758100  0.36311700  1.0
  O  O45  1  0.50000000  0.87530700  0.35744400  1.0
  O  O46  1  0.24151800  0.63380900  0.35543100  1.0
  O  O47  1  0.75848200  0.63380900  0.35543100  1.0
  O  O48  1  0.00000000  0.38219200  0.36494300  1.0
  O  O49  1  0.50000000  0.37529400  0.36067300  1.0
  O  O50  1  0.24015800  0.86483900  0.14514200  1.0
  O  O51  1  0.75984200  0.86483900  0.14514200  1.0
  O  O52  1  0.25002200  0.13155100  0.35604800  1.0
  O  O53  1  0.74997800  0.13155100  0.35604800  1.0
  O  O54  1  0.50000000  0.62021300  0.13692000  1.0
  O  O55  1  0.00000000  0.62516000  0.14357700  1.0
  O  O56  1  0.26651200  0.36695100  0.14436700  1.0
  O  O57  1  0.73348800  0.36695100  0.14436700  1.0
  O  O58  1  0.50000000  0.12324800  0.14315900  1.0
  O  O59  1  0.00000000  0.11693700  0.13323000  1.0

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