Li6Co3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-1177049 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Co3Ni(PO4)6

MP-ID

mp-1177049

Elements

Sites

Density

3.0986

g/cm³

Volume

453.88

Å³

Cell a

8.4129

Cell b

8.4770

Cell c

8.5054

α Angle

62.45

β Angle

62.59

γ Angle

62.81

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.45	6.1280	44.0	(0,1,1)
14.54	6.0930	24.0	(1,0,1)
14.61	6.0636	24.0	(1,1,0)
20.17	4.4020	60.3	(0,1,-1)
20.18	4.4003	54.0	(1,-1,0)
20.21	4.3937	53.2	(1,0,-1)
20.93	4.2453	100.0	(1,1,2)
21.00	4.2313	99.2	(1,2,1)
21.15	4.2010	92.2	(2,1,1)
24.00	3.7078	77.7	(0,1,2)
24.03	3.7038	75.0	(0,2,1)
24.06	3.6986	74.9	(1,0,2)
24.17	3.6828	78.8	(1,2,0)
24.21	3.6757	76.9	(2,0,1)
24.29	3.6641	71.9	(2,1,0)
26.32	3.3857	7.4	(2,2,2)
29.15	3.0640	56.9	(0,2,2)
29.32	3.0465	50.5	(2,0,2)
29.46	3.0318	50.2	(2,2,0)
31.32	2.8557	14.4	(1,-2,0)
31.33	2.8549	13.9	(0,1,-2)
31.35	2.8533	16.0	(1,0,-2)
31.35	2.8531	15.2	(0,2,-1)
31.42	2.8469	14.1	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.27448

eV/atom

Energy/atom

-7.02143

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-6.4229

eV/atom

Volume/atom

11.35

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2193

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020310

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

1.1621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6619

J/mol·K

Ω Parameter

0.2684

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9363

smaller = more stable mixing

VEC

4.225

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzopl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1177049

Reference Citation

The crystal structure and related material properties of Li6Co3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-1177049, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li6Co3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41291500
_cell_length_b   8.47702918
_cell_length_c   8.50538614
_cell_angle_alpha   62.45319165
_cell_angle_beta   62.58654536
_cell_angle_gamma   62.80725303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Co3Ni(PO4)6
_chemical_formula_sum   'Li6 Co3 Ni1 P6 O24'
_cell_volume   453.88472729
_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  0.97482500  0.00816900  0.99474800  1.0
  Li  Li1  1  0.24677600  0.65068600  0.85040300  1.0
  Li  Li2  1  0.52289900  0.50677700  0.48980800  1.0
  Li  Li3  1  0.76588700  0.34189000  0.15630500  1.0
  Li  Li4  1  0.33880000  0.15809900  0.76335200  1.0
  Li  Li5  1  0.15934000  0.76792100  0.34006600  1.0
  Co  Co6  1  0.85687100  0.86095400  0.85316300  1.0
  Co  Co7  1  0.64555700  0.64562800  0.63971100  1.0
  Co  Co8  1  0.35160800  0.35225300  0.35249700  1.0
  Ni  Ni9  1  0.14361600  0.14597100  0.14588200  1.0
  P  P10  1  0.94765000  0.54969600  0.24916800  1.0
  P  P11  1  0.55061700  0.25117300  0.94946800  1.0
  P  P12  1  0.25078200  0.95014800  0.54556700  1.0
  P  P13  1  0.74901900  0.04183500  0.45783600  1.0
  P  P14  1  0.45756700  0.74869800  0.03915600  1.0
  P  P15  1  0.04394600  0.46041500  0.75029900  1.0
  O  O16  1  0.87139900  0.51027700  0.69706100  1.0
  O  O17  1  0.68631800  0.88232000  0.49031400  1.0
  O  O18  1  0.95106900  0.73549900  0.08257900  1.0
  O  O19  1  0.47164000  0.69456900  0.88199100  1.0
  O  O20  1  0.75721200  0.57126900  0.40817600  1.0
  O  O21  1  0.97045900  0.39066500  0.19309700  1.0
  O  O22  1  0.74167600  0.09634700  0.93014200  1.0
  O  O23  1  0.55040400  0.42181200  0.76507000  1.0
  O  O24  1  0.40643800  0.75511100  0.57359900  1.0
  O  O25  1  0.80881800  0.00500700  0.61931900  1.0
  O  O26  1  0.90867500  0.05701400  0.26566800  1.0
  O  O27  1  0.63137100  0.79578100  0.99543500  1.0
  O  O28  1  0.38843700  0.19575000  0.97272600  1.0
  O  O29  1  0.09598800  0.93169300  0.74146600  1.0
  O  O30  1  0.19190900  0.97365500  0.38962000  1.0
  O  O31  1  0.59221400  0.23708200  0.43554400  1.0
  O  O32  1  0.43642300  0.59131100  0.23424600  1.0
  O  O33  1  0.26946600  0.91240200  0.05910100  1.0
  O  O34  1  0.03174800  0.61831600  0.80220800  1.0
  O  O35  1  0.23603600  0.43100800  0.58987200  1.0
  O  O36  1  0.51564800  0.31019500  0.11369600  1.0
  O  O37  1  0.05373400  0.26908700  0.90961800  1.0
  O  O38  1  0.31476000  0.11179700  0.50991200  1.0
  O  O39  1  0.11239800  0.51072200  0.31311400  1.0

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