Li4Co2Ni3O10

High-Entropy Materials HEA

MP-ID: mp-778996 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li4Co2Ni3O10

MP-ID

mp-778996

Elements

Sites

Density

4.6845

g/cm³

Volume

341.50

Å³

Cell a

20.6605

Cell b

2.8686

Cell c

5.8081

α Angle

90.00

β Angle

82.79

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
18.59	4.7733	100.0	(2,0,-1)
36.55	2.4585	13.2	(8,0,1)
36.69	2.4493	26.0	(3,1,1)
37.69	2.3867	5.3	(4,0,-2)
38.26	2.3527	4.5	(6,0,2)
38.30	2.3503	8.9	(5,1,0)
44.19	2.0497	21.1	(10,0,0)
44.39	2.0407	42.5	(1,1,2)
48.44	1.8793	8.5	(7,1,-1)
48.48	1.8776	4.2	(4,0,3)
57.96	1.5911	1.8	(6,0,-3)
58.23	1.5844	4.8	(12,0,-1)
58.47	1.5785	9.6	(1,1,-3)
64.04	1.4540	11.2	(9,1,-2)
64.14	1.4519	5.6	(2,0,4)
64.81	1.4385	11.4	(11,1,2)
65.03	1.4343	5.9	(0,2,0)
68.01	1.3785	4.7	(13,1,1)
68.14	1.3762	4.7	(9,1,3)
68.28	1.3736	4.7	(2,2,-1)
76.74	1.2419	1.3	(14,0,3)
76.88	1.2400	1.8	(3,1,-4)
76.97	1.2389	2.6	(8,2,1)
77.35	1.2337	1.6	(15,1,0)

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Energy Properties

Formation Energy/atom

-1.44179

eV/atom

Energy/atom

-6.11140

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-5.1762

eV/atom

Volume/atom

8.99

Å³

c/a Ratio

0.2811

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8527

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

1.0423

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.936%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0230

smaller = more stable mixing

VEC

4.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabskwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778996

Reference Citation

The crystal structure and related material properties of Li4Co2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-778996, 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_Li4Co2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.66049320
_cell_length_b   2.86858271
_cell_length_c   5.80807139
_cell_angle_alpha   90.00000000
_cell_angle_beta   82.79090181
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co2Ni3O10
_chemical_formula_sum   'Li8 Co4 Ni6 O20'
_cell_volume   341.50193973
_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  0.20000000  0.00000000  0.90000000  1.0
  Li  Li1  1  0.39352086  0.00000000  0.28716012  1.0
  Li  Li2  1  0.49742123  0.50000000  0.49848434  1.0
  Li  Li3  1  0.59938314  0.00000000  0.69955248  1.0
  Li  Li4  1  0.70000000  0.50000000  0.90000000  1.0
  Li  Li5  1  0.80061686  0.00000000  0.10044752  1.0
  Li  Li6  1  0.90257877  0.50000000  0.30151566  1.0
  Li  Li7  1  0.00647914  0.00000000  0.51283988  1.0
  Co  Co8  1  0.10187787  0.50000000  0.20127317  1.0
  Co  Co9  1  0.20000000  0.00000000  0.40000000  1.0
  Co  Co10  1  0.29812213  0.50000000  0.59872683  1.0
  Co  Co11  1  0.70000000  0.50000000  0.40000000  1.0
  Ni  Ni12  1  0.39778873  0.00000000  0.80148048  1.0
  Ni  Ni13  1  0.49978794  0.50000000  0.99708283  1.0
  Ni  Ni14  1  0.59948645  0.00000000  0.20043528  1.0
  Ni  Ni15  1  0.80051355  0.00000000  0.59956472  1.0
  Ni  Ni16  1  0.90021206  0.50000000  0.80291717  1.0
  Ni  Ni17  1  0.00221127  0.00000000  0.99851952  1.0
  O  O18  1  0.00887061  0.50000000  0.23473162  1.0
  O  O19  1  0.10610610  0.00000000  0.41604842  1.0
  O  O20  1  0.10127335  0.00000000  0.98947631  1.0
  O  O21  1  0.19326959  0.50000000  0.18075715  1.0
  O  O22  1  0.20673041  0.50000000  0.61924285  1.0
  O  O23  1  0.29389390  0.00000000  0.38395158  1.0
  O  O24  1  0.29872665  0.00000000  0.81052369  1.0
  O  O25  1  0.40899161  0.50000000  0.02857738  1.0
  O  O26  1  0.39112939  0.50000000  0.56526838  1.0
  O  O27  1  0.49920312  0.00000000  0.23176939  1.0
  O  O28  1  0.50000895  0.00000000  0.76311737  1.0
  O  O29  1  0.60697403  0.50000000  0.43012182  1.0
  O  O30  1  0.59326754  0.50000000  0.96822329  1.0
  O  O31  1  0.70017179  0.00000000  0.17298135  1.0
  O  O32  1  0.69982821  0.00000000  0.62701865  1.0
  O  O33  1  0.79302597  0.50000000  0.36987818  1.0
  O  O34  1  0.80673246  0.50000000  0.83177671  1.0
  O  O35  1  0.89999105  0.00000000  0.03688263  1.0
  O  O36  1  0.90079688  0.00000000  0.56823061  1.0
  O  O37  1  0.99100839  0.50000000  0.77142262  1.0

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