LiCo3NiO8

高熵材料 HEA

MP-ID: mp-779166 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiCo3NiO8

MP-ID

mp-779166

Elements

Sites

Density

4.7675

g/cm³

Volume

258.04

Å³

Cell a

5.5711

Cell b

9.6423

Cell c

5.7829

α Angle

106.35

β Angle

118.72

γ Angle

89.95

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
18.47	4.8037	100.0	(0,0,1)
37.44	2.4019	4.4	(0,0,2)
37.81	2.3795	9.9	(2,2,-1)
37.82	2.3790	9.8	(0,4,-1)
37.86	2.3766	9.9	(2,-2,-1)
39.37	2.2887	2.8	(2,-2,0)
39.37	2.2884	2.8	(2,2,-2)
39.46	2.2834	2.7	(0,4,0)
45.18	2.0071	14.5	(0,4,-2)
45.24	2.0043	14.5	(2,2,0)
45.33	2.0006	14.5	(2,-2,-2)
49.19	1.8523	2.8	(2,-2,1)
49.24	1.8506	2.8	(2,2,-3)
49.38	1.8456	2.8	(0,4,1)
57.56	1.6012	1.2	(0,0,3)
58.88	1.5685	4.8	(0,4,-3)
58.99	1.5657	4.7	(2,2,1)
59.11	1.5630	4.7	(2,-2,-3)
64.47	1.4454	3.6	(2,-2,2)
64.54	1.4438	3.6	(2,2,-4)
64.72	1.4403	3.6	(0,4,2)
67.22	1.3928	3.9	(4,0,-2)
67.23	1.3926	3.9	(2,6,-2)
67.29	1.3914	3.9	(2,-6,0)

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Energy Properties

Formation Energy/atom

-1.21395

eV/atom

Energy/atom

-6.49649

eV/atom

Energy above Hull

0.0344

eV/atom

Uncorrected Energy

-5.5003

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

1.0380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9990

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

1.3802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8732

smaller = more stable mixing

VEC

5.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkyd aaaefwfh aaagjbcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779166

Reference Citation

The crystal structure and related material properties of LiCo3NiO8 were obtained from the Materials Project database (MP-ID: mp-779166, 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_LiCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57106894
_cell_length_b   9.64230296
_cell_length_c   5.78290150
_cell_angle_alpha   106.35399582
_cell_angle_beta   118.72272340
_cell_angle_gamma   89.94710700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo3NiO8
_chemical_formula_sum   'Li2 Co6 Ni2 O16'
_cell_volume   258.04489666
_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  0.75350301  0.24982189  0.50148432  1.0
  Li  Li1  1  0.24821848  0.75141487  0.49911568  1.0
  Co  Co2  1  0.75010615  0.25015356  0.00054064  1.0
  Co  Co3  1  0.24965524  0.74970248  0.99918550  1.0
  Co  Co4  1  0.49987589  0.99989608  0.99996860  1.0
  Co  Co5  1  0.00002562  0.50006528  0.00017214  1.0
  Co  Co6  1  0.25026858  0.25011843  0.00078570  1.0
  Co  Co7  1  0.74961122  0.74974801  0.99921738  1.0
  Ni  Ni8  1  0.50001063  0.50000959  0.00005773  1.0
  Ni  Ni9  1  0.99985864  0.99991039  0.99990155  1.0
  O  O10  1  0.09514150  0.36571355  0.19099639  1.0
  O  O11  1  0.59474142  0.86513534  0.18970731  1.0
  O  O12  1  0.90467513  0.63420079  0.80897891  1.0
  O  O13  1  0.40505236  0.13469134  0.81013462  1.0
  O  O14  1  0.35067081  0.11721321  0.20099129  1.0
  O  O15  1  0.85052118  0.61741639  0.20078574  1.0
  O  O16  1  0.84936762  0.11721775  0.20092137  1.0
  O  O17  1  0.34925664  0.61746541  0.20058855  1.0
  O  O18  1  0.60018725  0.36681906  0.20126340  1.0
  O  O19  1  0.09975105  0.86634463  0.19999253  1.0
  O  O20  1  0.39980842  0.63308748  0.79881137  1.0
  O  O21  1  0.90006542  0.13348585  0.79978992  1.0
  O  O22  1  0.15039709  0.88257021  0.79880464  1.0
  O  O23  1  0.65076460  0.38262980  0.79959858  1.0
  O  O24  1  0.64908746  0.88252957  0.79878434  1.0
  O  O25  1  0.14937956  0.38263704  0.79942082  1.0

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