Li4Co3Ni3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766568 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Co3Ni3(PO4)6

MP-ID

mp-766568

Elements

Sites

Density

3.5442

g/cm³

Volume

445.32

Å³

Cell a

8.2987

Cell b

8.7898

Cell c

8.7853

α Angle

59.89

β Angle

58.93

γ Angle

58.93

Space Group

Point Group

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
14.48	6.1165	1.1	(0,1,1)
14.71	6.0232	6.5	(1,1,0)
14.71	6.0218	6.5	(1,0,1)
20.21	4.3942	87.4	(1,2,1)
20.22	4.3920	89.0	(1,1,2)
20.24	4.3866	100.0	(0,1,-1)
21.17	4.1970	16.4	(1,-1,0)
21.17	4.1959	16.1	(1,0,-1)
21.46	4.1411	16.1	(2,1,1)
24.06	3.6985	44.1	(0,2,1)
24.07	3.6970	45.0	(0,1,2)
24.29	3.6646	44.1	(1,-1,1)
24.29	3.6642	42.8	(1,1,-1)
24.46	3.6399	43.3	(2,2,1)
24.46	3.6388	43.0	(2,1,2)
24.97	3.5656	11.8	(0,2,0)
24.99	3.5638	11.9	(0,0,2)
25.20	3.5339	10.2	(2,2,2)
26.75	3.3331	1.1	(2,0,0)
29.20	3.0583	9.3	(0,2,2)
29.66	3.0116	7.0	(2,2,0)
29.67	3.0109	7.0	(2,0,2)
31.36	2.8526	8.2	(1,3,1)
31.38	2.8509	8.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.13878

eV/atom

Energy/atom

-7.07928

eV/atom

Energy above Hull

0.1598

eV/atom

Uncorrected Energy

-6.3537

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.0587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0588

J/mol·K

Ω Parameter

0.4420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.258%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8689

smaller = more stable mixing

VEC

4.675

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7517

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabrufm aaadrnja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766568

Reference Citation

The crystal structure and related material properties of Li4Co3Ni3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766568, 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_Li4Co3Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29865130
_cell_length_b   8.78982603
_cell_length_c   8.78534290
_cell_angle_alpha   59.89170723
_cell_angle_beta   58.93013063
_cell_angle_gamma   58.92992551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Ni3(PO4)6
_chemical_formula_sum   'Li4 Co3 Ni3 P6 O24'
_cell_volume   445.31819983
_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  0.25175699  0.85341986  0.64254133  1.0
  Li  Li1  1  0.76005396  0.14737967  0.35302269  1.0
  Li  Li2  1  0.76290179  0.73941107  0.14493843  1.0
  Li  Li3  1  0.76447104  0.35360296  0.73784391  1.0
  Co  Co4  1  0.00763491  0.99834161  0.00476248  1.0
  Co  Co5  1  0.56696333  0.14595922  0.14402864  1.0
  Co  Co6  1  0.49467398  0.49720923  0.49886860  1.0
  Ni  Ni7  1  0.06994215  0.64343109  0.64418545  1.0
  Ni  Ni8  1  0.43149771  0.85491884  0.85496207  1.0
  Ni  Ni9  1  0.94087397  0.35348725  0.35151474  1.0
  P  P10  1  0.25173201  0.25267094  0.54855263  1.0
  P  P11  1  0.24770378  0.95277597  0.24761556  1.0
  P  P12  1  0.24921570  0.54940765  0.95175669  1.0
  P  P13  1  0.74608035  0.45425308  0.04626294  1.0
  P  P14  1  0.75725477  0.04415559  0.75175683  1.0
  P  P15  1  0.73578523  0.75389621  0.45612286  1.0
  O  O16  1  0.05180976  0.10609961  0.31467007  1.0
  O  O17  1  0.05158107  0.52450140  0.10500940  1.0
  O  O18  1  0.05332528  0.32272111  0.52125869  1.0
  O  O19  1  0.22596012  0.08951027  0.73941566  1.0
  O  O20  1  0.44226367  0.18598130  0.38637568  1.0
  O  O21  1  0.28160748  0.40259598  0.56576623  1.0
  O  O22  1  0.22509808  0.92787420  0.09729675  1.0
  O  O23  1  0.27989322  0.76241205  0.41080127  1.0
  O  O24  1  0.55849742  0.60822568  0.01084464  1.0
  O  O25  1  0.28270741  0.56956247  0.75102005  1.0
  O  O26  1  0.76746221  0.25085374  0.07228321  1.0
  O  O27  1  0.57999997  0.99521607  0.81295772  1.0
  O  O28  1  0.44052798  0.99476348  0.17588350  1.0
  O  O29  1  0.22107312  0.75074101  0.92676118  1.0
  O  O30  1  0.72361281  0.42992471  0.24689273  1.0
  O  O31  1  0.44067699  0.38852006  0.98950940  1.0
  O  O32  1  0.72816573  0.24456179  0.59505056  1.0
  O  O33  1  0.76969609  0.07552909  0.90962914  1.0
  O  O34  1  0.72269116  0.59662182  0.42762209  1.0
  O  O35  1  0.53632747  0.81804361  0.60452788  1.0
  O  O36  1  0.76371437  0.91079791  0.25306945  1.0
  O  O37  1  0.91703906  0.69324573  0.49945848  1.0
  O  O38  1  0.93789674  0.48314933  0.89329635  1.0
  O  O39  1  0.95983310  0.89722534  0.68886500  1.0

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