Li4CoNi5(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774312 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4CoNi5(PO4)6

MP-ID

mp-774312

Elements

Sites

Density

3.5979

g/cm³

Volume

438.45

Å³

Cell a

8.2849

Cell b

8.3476

Cell c

8.3637

α Angle

63.06

β Angle

63.26

γ Angle

63.43

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
14.63	6.0560	2.4	(0,1,1)
14.73	6.0159	8.0	(1,0,1)
14.78	5.9955	8.0	(1,1,0)
20.31	4.3718	90.0	(1,-1,0)
20.32	4.3694	100.0	(0,1,-1)
20.34	4.3654	90.1	(1,0,-1)
21.30	4.1712	15.0	(1,1,2)
21.34	4.1632	15.1	(1,2,1)
21.50	4.1337	13.9	(2,1,1)
24.28	3.6657	42.7	(0,1,2)
24.29	3.6645	42.5	(0,2,1)
24.36	3.6535	42.3	(1,0,2)
24.43	3.6435	42.2	(1,2,0)
24.49	3.6355	41.8	(2,0,1)
24.54	3.6269	41.7	(2,1,0)
25.13	3.5442	12.8	(0,0,2)
25.14	3.5426	12.9	(0,2,0)
25.29	3.5223	11.4	(2,0,0)
26.89	3.3154	1.2	(2,2,2)
29.50	3.0280	8.4	(0,2,2)
29.70	3.0079	6.9	(2,0,2)
29.80	2.9977	6.8	(2,2,0)
31.55	2.8360	7.9	(1,-2,0)
31.58	2.8329	8.6	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.18226

eV/atom

Energy/atom

-7.05510

eV/atom

Energy above Hull

0.0983

eV/atom

Uncorrected Energy

-6.2843

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

1.0095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029650

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

1.1735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7563

J/mol·K

Ω Parameter

0.4093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8674

smaller = more stable mixing

VEC

4.725

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.201

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7291

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzmtz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774312

Reference Citation

The crystal structure and related material properties of Li4CoNi5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774312, 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_Li4CoNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28485200
_cell_length_b   8.34759820
_cell_length_c   8.36373437
_cell_angle_alpha   63.05782321
_cell_angle_beta   63.26035454
_cell_angle_gamma   63.43151399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoNi5(PO4)6
_chemical_formula_sum   'Li4 Co1 Ni5 P6 O24'
_cell_volume   438.45139800
_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  0.74819400  0.14493600  0.35659100  1.0
  Li  Li1  1  0.25887100  0.85483800  0.64532600  1.0
  Li  Li2  1  0.64384700  0.25847800  0.85617300  1.0
  Li  Li3  1  0.85608200  0.64415600  0.25896100  1.0
  Co  Co4  1  0.85766600  0.85501800  0.85734700  1.0
  Ni  Ni5  1  0.00830400  0.00193100  0.99727400  1.0
  Ni  Ni6  1  0.35747900  0.35813700  0.35622500  1.0
  Ni  Ni7  1  0.49352700  0.50278300  0.49978500  1.0
  Ni  Ni8  1  0.14146300  0.14399900  0.14350800  1.0
  Ni  Ni9  1  0.64515400  0.64640900  0.64840400  1.0
  P  P10  1  0.05270700  0.74722200  0.45252300  1.0
  P  P11  1  0.44860000  0.04821500  0.75260700  1.0
  P  P12  1  0.75012800  0.45141300  0.04847200  1.0
  P  P13  1  0.24727800  0.54572700  0.95323600  1.0
  P  P14  1  0.55112900  0.95361500  0.24830800  1.0
  P  P15  1  0.94730500  0.24656600  0.54504800  1.0
  O  O16  1  0.47398000  0.89456900  0.68408500  1.0
  O  O17  1  0.68056900  0.47624600  0.89635400  1.0
  O  O18  1  0.89684400  0.67838400  0.47797300  1.0
  O  O19  1  0.05229700  0.91185500  0.26081000  1.0
  O  O20  1  0.01428300  0.81453100  0.61425600  1.0
  O  O21  1  0.24959300  0.59822900  0.43402500  1.0
  O  O22  1  0.25170300  0.07006100  0.90413700  1.0
  O  O23  1  0.45328200  0.23903800  0.58978700  1.0
  O  O24  1  0.17933700  0.38983200  0.98749900  1.0
  O  O25  1  0.60326800  0.43149000  0.25028300  1.0
  O  O26  1  0.08938700  0.74962300  0.92994200  1.0
  O  O27  1  0.38656600  0.00117700  0.18789200  1.0
  O  O28  1  0.61174900  0.00891100  0.82202700  1.0
  O  O29  1  0.89918600  0.24973400  0.07186200  1.0
  O  O30  1  0.39950500  0.56918600  0.75264000  1.0
  O  O31  1  0.81834100  0.61227000  0.01246000  1.0
  O  O32  1  0.56954600  0.75344500  0.40139400  1.0
  O  O33  1  0.75425600  0.92653500  0.08737300  1.0
  O  O34  1  0.74835900  0.40143500  0.57359400  1.0
  O  O35  1  0.96282800  0.18341200  0.39356400  1.0
  O  O36  1  0.93031100  0.08729100  0.74854300  1.0
  O  O37  1  0.11151600  0.30508300  0.50549800  1.0
  O  O38  1  0.31231900  0.51731900  0.10792500  1.0
  O  O39  1  0.54324200  0.10390100  0.30928800  1.0

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