LiCo2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-758304 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LiCo2(PO4)3

MP-ID

mp-758304

Elements

Sites

Density

3.2971

g/cm³

Volume

412.71

Å³

Cell a

8.3989

Cell b

8.3989

Cell c

8.3989

α Angle

59.35

β Angle

59.35

γ Angle

59.35

Space Group

R-3c

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
14.99	5.9090	22.6	(1,1,0)
21.16	4.1991	71.1	(2,1,1)
21.37	4.1579	48.2	(1,0,-1)
25.01	3.5601	100.0	(2,1,0)
25.86	3.4457	2.7	(2,2,2)
26.21	3.4004	1.3	(2,0,0)
30.25	2.9545	54.5	(2,2,0)
33.20	2.6987	19.8	(2,0,-1)
33.78	2.6531	30.9	(3,2,1)
37.34	2.4084	16.5	(3,1,0)
37.46	2.4006	20.6	(2,-1,-1)
43.08	2.0995	4.3	(4,2,2)
45.09	2.0107	5.6	(4,3,2)
45.31	2.0016	1.6	(4,2,1)
45.58	1.9904	3.4	(3,1,-1)
45.65	1.9872	2.0	(4,3,3)
46.30	1.9611	2.5	(3,0,-1)
48.58	1.8742	15.0	(4,1,3)
48.58	1.8742	7.5	(4,3,1)
48.89	1.8631	9.7	(3,2,-1)
50.76	1.7985	1.0	(4,0,1)
50.76	1.7985	2.0	(4,1,0)
50.93	1.7929	2.8	(4,4,2)
51.33	1.7801	4.2	(4,0,2)

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Energy Properties

Formation Energy/atom

-2.04568

eV/atom

Energy/atom

-7.14555

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-6.5056

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.5882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7735

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.281

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabyxou aaadrpsr aaadzmsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758304

Reference Citation

The crystal structure and related material properties of LiCo2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-758304, 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_LiCo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39892005
_cell_length_b   8.39892005
_cell_length_c   8.39892001
_cell_angle_alpha   59.34610318
_cell_angle_beta   59.34610318
_cell_angle_gamma   59.34610481
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2(PO4)3
_chemical_formula_sum   'Li2 Co4 P6 O24'
_cell_volume   412.70734667
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.85970700  0.85970700  0.85970700  1.0
  Co  Co3  1  0.64029300  0.64029300  0.64029300  1.0
  Co  Co4  1  0.35970700  0.35970700  0.35970700  1.0
  Co  Co5  1  0.14029300  0.14029300  0.14029300  1.0
  P  P6  1  0.96565600  0.25000000  0.53434400  1.0
  P  P7  1  0.53434400  0.96565600  0.25000000  1.0
  P  P8  1  0.25000000  0.53434400  0.96565600  1.0
  P  P9  1  0.75000000  0.46565600  0.03434400  1.0
  P  P10  1  0.46565600  0.03434400  0.75000000  1.0
  P  P11  1  0.03434400  0.75000000  0.46565600  1.0
  O  O12  1  0.86806200  0.70673800  0.48562000  1.0
  O  O13  1  0.70673800  0.48562000  0.86806200  1.0
  O  O14  1  0.94447300  0.07798000  0.73453300  1.0
  O  O15  1  0.48562000  0.86806200  0.70673800  1.0
  O  O16  1  0.76546700  0.42202000  0.55552700  1.0
  O  O17  1  0.98562000  0.20673800  0.36806200  1.0
  O  O18  1  0.73453300  0.94447300  0.07798000  1.0
  O  O19  1  0.55552700  0.76546700  0.42202000  1.0
  O  O20  1  0.42202000  0.55552700  0.76546700  1.0
  O  O21  1  0.79326200  0.63193800  0.01438000  1.0
  O  O22  1  0.92202000  0.26546700  0.05552700  1.0
  O  O23  1  0.63193800  0.01438000  0.79326200  1.0
  O  O24  1  0.36806200  0.98562000  0.20673800  1.0
  O  O25  1  0.07798000  0.73453300  0.94447300  1.0
  O  O26  1  0.20673800  0.36806200  0.98562000  1.0
  O  O27  1  0.57798000  0.44447300  0.23453300  1.0
  O  O28  1  0.44447300  0.23453300  0.57798000  1.0
  O  O29  1  0.26546700  0.05552700  0.92202000  1.0
  O  O30  1  0.01438000  0.79326200  0.63193800  1.0
  O  O31  1  0.23453300  0.57798000  0.44447300  1.0
  O  O32  1  0.51438000  0.13193800  0.29326200  1.0
  O  O33  1  0.05552700  0.92202000  0.26546700  1.0
  O  O34  1  0.29326200  0.51438000  0.13193800  1.0
  O  O35  1  0.13193800  0.29326200  0.51438000  1.0

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