Li3CoNi3O8

High-Entropy Materials HEA

MP-ID: mp-764661 · Space group: P31c (#159)

Materials Project API

Basic Information

Formula

Li3CoNi3O8

MP-ID

mp-764661

Elements

Sites

Density

4.8928

g/cm³

Volume

260.53

Å³

Cell a

5.7142

Cell b

5.6972

Cell c

9.2701

α Angle

89.97

β Angle

90.13

γ Angle

120.31

Space Group

P31c

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
19.15	4.6350	100.0	(0,0,2)
20.33	4.3687	39.4	(1,-1,-1)
20.36	4.3628	38.3	(1,-1,1)
20.37	4.3593	37.9	(1,0,-1)
20.41	4.3505	38.5	(1,0,1)
20.43	4.3463	38.6	(0,1,-1)
20.45	4.3432	37.3	(0,1,1)
26.32	3.3857	12.4	(1,-1,-2)
26.35	3.3821	12.3	(1,0,-2)
26.37	3.3803	11.9	(1,-1,2)
26.41	3.3746	12.6	(0,1,-2)
26.42	3.3738	12.0	(1,0,2)
26.43	3.3718	12.0	(0,1,2)
34.18	2.6229	13.0	(1,-1,-3)
34.20	2.6216	12.6	(1,0,-3)
34.24	2.6192	13.1	(1,-1,3)
34.26	2.6175	12.5	(0,1,-3)
34.28	2.6158	13.0	(1,0,3)
34.29	2.6155	13.0	(0,1,3)
36.31	2.4745	15.6	(2,-2,0)
36.43	2.4666	14.8	(2,0,0)
36.54	2.4592	14.3	(0,2,0)
36.92	2.4347	11.7	(2,-1,-2)
37.00	2.4296	18.9	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.37203

eV/atom

Energy/atom

-6.02432

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-5.0405

eV/atom

Volume/atom

8.68

Å³

c/a Ratio

1.6223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030710

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

1.4121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0135

smaller = more stable mixing

VEC

4.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdhd aaaefwky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764661

Reference Citation

The crystal structure and related material properties of Li3CoNi3O8 were obtained from the Materials Project database (MP-ID: mp-764661, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3CoNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71422413
_cell_length_b   5.69717059
_cell_length_c   9.27006443
_cell_angle_alpha   89.97425564
_cell_angle_beta   90.13395020
_cell_angle_gamma   120.30947860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CoNi3O8
_chemical_formula_sum   'Li6 Co2 Ni6 O16'
_cell_volume   260.53478689
_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  0.16209800  0.82884900  0.05192800  1.0
  Li  Li1  1  0.66884900  0.83855600  0.05151100  1.0
  Li  Li2  1  0.17200700  0.33358700  0.05201900  1.0
  Li  Li3  1  0.83862900  0.66371400  0.55183000  1.0
  Li  Li4  1  0.33610300  0.17443500  0.55156400  1.0
  Li  Li5  1  0.82549800  0.16119800  0.55122200  1.0
  Co  Co6  1  0.33244000  0.66666500  0.51355400  1.0
  Co  Co7  1  0.66679200  0.33400800  0.01302300  1.0
  Ni  Ni8  1  0.16363900  0.82503900  0.78607000  1.0
  Ni  Ni9  1  0.66056900  0.83747300  0.78528600  1.0
  Ni  Ni10  1  0.17298200  0.33707600  0.78636900  1.0
  Ni  Ni11  1  0.83507800  0.66039100  0.28652500  1.0
  Ni  Ni12  1  0.33996400  0.17448100  0.28644700  1.0
  Ni  Ni13  1  0.82499200  0.16502600  0.28631800  1.0
  O  O14  1  0.15224600  0.82234000  0.41209800  1.0
  O  O15  1  0.46204500  0.96332300  0.64916500  1.0
  O  O16  1  0.66656600  0.84688800  0.41252800  1.0
  O  O17  1  0.33080200  0.66350600  0.89131500  1.0
  O  O18  1  0.03845100  0.49927400  0.64761800  1.0
  O  O19  1  0.50206000  0.54158100  0.64993600  1.0
  O  O20  1  0.84580300  0.66556400  0.91174200  1.0
  O  O21  1  0.17851200  0.33458000  0.41205900  1.0
  O  O22  1  0.53818000  0.50037000  0.14904100  1.0
  O  O23  1  0.66672300  0.33546200  0.39558000  1.0
  O  O24  1  0.99960200  0.99815100  0.18742000  1.0
  O  O25  1  0.96294200  0.46359800  0.14861400  1.0
  O  O26  1  0.00094800  0.00079000  0.68643500  1.0
  O  O27  1  0.33009000  0.17748200  0.91397800  1.0
  O  O28  1  0.50370900  0.03871700  0.14738300  1.0
  O  O29  1  0.82185700  0.14787200  0.91153800  1.0

Get direct link