Li4Co3NiO8

高熵材料 HEA

MP-ID: mp-867537 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Co3NiO8

MP-ID

mp-867537

Elements

Sites

Density

4.8564

g/cm³

Volume

133.78

Å³

Cell a

5.7718

Cell b

5.7718

Cell c

5.7718

α Angle

59.30

β Angle

59.30

γ Angle

59.30

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.73	4.7375	100.0	(1,1,1)
36.90	2.4360	26.0	(1,-1,1)
36.90	2.4360	13.0	(1,1,-1)
37.99	2.3688	5.5	(2,2,2)
38.55	2.3353	14.3	(2,0,0)
44.65	2.0295	45.7	(2,0,2)
44.65	2.0295	22.8	(2,2,0)
48.82	1.8656	12.5	(3,1,1)
58.44	1.5792	1.8	(3,3,3)
58.85	1.5691	14.2	(3,3,1)
64.60	1.4428	18.2	(4,2,2)
65.37	1.4276	6.2	(2,-2,0)
65.37	1.4276	12.5	(2,0,-2)
68.67	1.3669	4.6	(3,-1,1)
68.67	1.3669	9.2	(3,1,-1)
77.46	1.2322	1.9	(4,2,4)
77.50	1.2317	3.8	(3,-1,-1)
78.18	1.2227	3.2	(4,0,2)
78.18	1.2227	1.6	(4,2,0)
78.53	1.2180	1.5	(2,-2,2)
81.22	1.1844	2.6	(4,4,4)
82.64	1.1676	8.6	(4,0,0)
84.63	1.1451	5.2	(5,3,3)
85.69	1.1337	1.6	(3,-1,3)

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Energy Properties

Formation Energy/atom

-1.68124

eV/atom

Energy/atom

-6.33123

eV/atom

Energy above Hull

0.0102

eV/atom

Uncorrected Energy

-5.5218

eV/atom

Volume/atom

8.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.5693

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0532

smaller = more stable mixing

VEC

4.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.004

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdpr aaaecqgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867537

Reference Citation

The crystal structure and related material properties of Li4Co3NiO8 were obtained from the Materials Project database (MP-ID: mp-867537, 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_Li4Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77175117
_cell_length_b   5.77175117
_cell_length_c   5.77175139
_cell_angle_alpha   59.29588338
_cell_angle_beta   59.29588338
_cell_angle_gamma   59.29588940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3NiO8
_chemical_formula_sum   'Li4 Co3 Ni1 O8'
_cell_volume   133.77910541
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co6  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.73047600  0.24479700  0.24479700  1.0
  O  O9  1  0.75520300  0.75520300  0.26952400  1.0
  O  O10  1  0.26087600  0.26087600  0.26087600  1.0
  O  O11  1  0.75520300  0.26952400  0.75520300  1.0
  O  O12  1  0.24479700  0.73047600  0.24479700  1.0
  O  O13  1  0.73912400  0.73912400  0.73912400  1.0
  O  O14  1  0.24479700  0.24479700  0.73047600  1.0
  O  O15  1  0.26952400  0.75520300  0.75520300  1.0

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