Li4Co3(NiO4)3

High-Entropy Materials HEA

MP-ID: mp-777850 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Co3(NiO4)3

MP-ID

mp-777850

Elements

Sites

Density

4.6257

g/cm³

Volume

205.56

Å³

Cell a

5.6681

Cell b

5.8535

Cell c

6.5581

α Angle

103.61

β Angle

102.73

γ Angle

91.52

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
18.41	4.8189	100.0	(0,1,-1)
36.31	2.4739	12.9	(0,1,2)
36.51	2.4614	11.8	(2,-1,-1)
37.32	2.4095	5.0	(0,2,-2)
37.46	2.4010	10.9	(2,1,0)
38.03	2.3660	4.1	(0,2,1)
38.32	2.3490	4.0	(2,0,-2)
38.74	2.3242	3.8	(2,0,1)
43.82	2.0660	19.7	(0,0,3)
43.89	2.0628	19.4	(2,-2,0)
45.15	2.0083	17.8	(2,2,-1)
48.15	1.8899	3.5	(0,3,0)
48.41	1.8801	3.7	(2,-1,2)
48.47	1.8780	3.7	(2,1,-3)
57.36	1.6063	1.5	(0,3,-3)
57.65	1.5991	5.1	(2,-3,1)
57.66	1.5986	4.8	(0,1,-4)
59.04	1.5645	4.7	(2,3,-2)
63.57	1.4636	5.1	(2,-2,3)
63.62	1.4626	4.9	(0,4,-1)
63.95	1.4559	5.3	(2,-2,-3)
63.96	1.4556	4.9	(2,2,-4)
65.51	1.4250	5.0	(2,2,2)
65.95	1.4164	4.9	(4,0,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.43461

eV/atom

Energy/atom

-6.24151

eV/atom

Energy above Hull

0.0326

eV/atom

Uncorrected Energy

-5.2969

eV/atom

Volume/atom

9.34

Å³

c/a Ratio

1.1570

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9951

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8435

J/mol·K

Ω Parameter

0.9964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9984

smaller = more stable mixing

VEC

4.955

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8540

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlaw aaacylmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777850

Reference Citation

The crystal structure and related material properties of Li4Co3(NiO4)3 were obtained from the Materials Project database (MP-ID: mp-777850, 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_Li4Co3(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66809800
_cell_length_b   5.85347234
_cell_length_c   6.55807428
_cell_angle_alpha   103.61200502
_cell_angle_beta   102.73300656
_cell_angle_gamma   91.52282414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3(NiO4)3
_chemical_formula_sum   'Li4 Co3 Ni3 O12'
_cell_volume   205.56455859
_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  0.31526400  0.34442500  0.84205200  1.0
  Li  Li1  1  0.68473600  0.65557500  0.15794800  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.33239100  0.83199300  0.83493500  1.0
  Co  Co5  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co6  1  0.66760900  0.16800700  0.16506500  1.0
  Ni  Ni7  1  0.83386500  0.83144800  0.83437600  1.0
  Ni  Ni8  1  0.16613500  0.16855200  0.16562400  1.0
  Ni  Ni9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.91679900  0.39702600  0.19562700  1.0
  O  O11  1  0.25321900  0.74307500  0.53019800  1.0
  O  O12  1  0.09325500  0.04815600  0.83850200  1.0
  O  O13  1  0.42946400  0.38417400  0.17135800  1.0
  O  O14  1  0.75076100  0.71968100  0.50155000  1.0
  O  O15  1  0.08320100  0.60297400  0.80437300  1.0
  O  O16  1  0.57764700  0.06142200  0.85224400  1.0
  O  O17  1  0.90674500  0.95184400  0.16149800  1.0
  O  O18  1  0.24923900  0.28031900  0.49845000  1.0
  O  O19  1  0.57053600  0.61582600  0.82864200  1.0
  O  O20  1  0.42235300  0.93857800  0.14775600  1.0
  O  O21  1  0.74678100  0.25692500  0.46980200  1.0

Get direct link