Li4Co2Ni3O10

高熵材料 HEA

MP-ID: mp-779900 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Co2Ni3O10

MP-ID

mp-779900

Elements

Sites

Density

4.6940

g/cm³

Volume

170.41

Å³

Cell a

4.9928

Cell b

5.0536

Cell c

7.5808

α Angle

101.70

β Angle

108.81

γ Angle

100.99

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.87	6.8799	100.0	(0,0,1)
18.66	4.7561	53.4	(0,1,0)
18.94	4.6852	97.0	(1,0,-1)
23.04	3.8604	36.8	(1,-1,0)
27.29	3.2681	18.5	(1,0,1)
27.34	3.2624	27.5	(0,1,-2)
30.74	2.9081	15.6	(1,1,0)
30.97	2.8877	11.9	(1,1,-2)
33.32	2.6890	12.1	(1,-1,-2)
36.29	2.4754	15.0	(0,2,-1)
36.32	2.4733	13.9	(0,1,2)
36.49	2.4624	12.5	(1,-1,2)
36.67	2.4507	5.4	(1,0,-3)
36.72	2.4477	7.8	(2,0,-1)
37.53	2.3962	16.8	(1,-2,0)
38.27	2.3519	14.9	(1,1,1)
38.43	2.3427	14.4	(0,1,-3)
38.43	2.3426	14.6	(2,0,-2)
38.68	2.3277	4.4	(1,-2,1)
38.94	2.3129	8.0	(2,-1,0)
39.29	2.2933	4.8	(0,0,3)
40.96	2.2032	4.9	(1,-2,-1)
41.38	2.1819	3.5	(2,-1,-2)
43.67	2.0729	2.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.45504

eV/atom

Energy/atom

-6.12465

eV/atom

Energy above Hull

0.0555

eV/atom

Uncorrected Energy

-5.1894

eV/atom

Volume/atom

8.97

Å³

c/a Ratio

1.5183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

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 (2)

aaabzlqt aaaealpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779900

Reference Citation

The crystal structure and related material properties of Li4Co2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-779900, 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_Li4Co2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99281500
_cell_length_b   5.05357116
_cell_length_c   7.58081049
_cell_angle_alpha   101.69934284
_cell_angle_beta   108.80537998
_cell_angle_gamma   100.99190554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co2Ni3O10
_chemical_formula_sum   'Li4 Co2 Ni3 O10'
_cell_volume   170.40576928
_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  0.69466500  0.60968000  0.21967100  1.0
  Li  Li1  1  0.09015400  0.77410500  0.59218500  1.0
  Li  Li2  1  0.90984600  0.22589500  0.40781500  1.0
  Li  Li3  1  0.30533500  0.39032000  0.78032900  1.0
  Co  Co4  1  0.30558600  0.89677200  0.30910000  1.0
  Co  Co5  1  0.69441400  0.10322800  0.69090000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.10416300  0.30430700  0.10378800  1.0
  Ni  Ni8  1  0.89583700  0.69569300  0.89621200  1.0
  O  O9  1  0.92129600  0.94690800  0.15205800  1.0
  O  O10  1  0.67513900  0.88819100  0.45143700  1.0
  O  O11  1  0.29906800  0.67597500  0.06158800  1.0
  O  O12  1  0.52315900  0.78655300  0.76887800  1.0
  O  O13  1  0.09999300  0.57464000  0.33181100  1.0
  O  O14  1  0.90000700  0.42536000  0.66818900  1.0
  O  O15  1  0.47684100  0.21344700  0.23112200  1.0
  O  O16  1  0.70093200  0.32402500  0.93841200  1.0
  O  O17  1  0.32486100  0.11180900  0.54856300  1.0
  O  O18  1  0.07870400  0.05309200  0.84794200  1.0

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