LiCo2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-776223 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiCo2(PO4)3

MP-ID

mp-776223

Elements

Sites

Density

2.9434

g/cm³

Volume

462.30

Å³

Cell a

8.3917

Cell b

8.4082

Cell c

8.9755

α Angle

90.25

β Angle

117.76

γ Angle

119.88

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
11.71	7.5562	2.8	(0,0,1)
12.76	6.9361	1.4	(0,1,0)
12.78	6.9290	2.0	(1,-1,0)
14.43	6.1378	84.0	(0,1,-1)
14.46	6.1258	74.1	(1,0,0)
14.50	6.1108	72.2	(1,-1,-1)
19.83	4.4763	91.6	(1,-1,1)
19.86	4.4696	76.9	(0,1,1)
19.87	4.4690	100.0	(1,0,-2)
21.11	4.2077	28.7	(1,1,-1)
21.13	4.2041	31.8	(1,-2,0)
21.17	4.1958	35.0	(2,-1,-1)
23.55	3.7781	15.4	(0,0,2)
24.19	3.6785	50.0	(1,-2,1)
24.20	3.6773	57.7	(1,1,-2)
24.22	3.6751	54.0	(1,1,0)
24.24	3.6719	52.8	(2,-1,0)
24.26	3.6690	55.8	(1,-2,-1)
24.29	3.6646	55.6	(2,-1,-2)
24.82	3.5874	1.8	(2,-2,-1)
25.69	3.4681	1.6	(0,2,0)
25.71	3.4645	1.5	(2,-2,0)
29.10	3.0689	68.5	(0,2,-2)
29.16	3.0629	61.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.02504

eV/atom

Energy/atom

-7.12491

eV/atom

Energy above Hull

0.1395

eV/atom

Uncorrected Energy

-6.4849

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.0696

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025960

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 (1)

aaadznsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776223

Reference Citation

The crystal structure and related material properties of LiCo2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-776223, 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   8.39170200
_cell_length_b   8.40822127
_cell_length_c   8.97552154
_cell_angle_alpha   90.24854102
_cell_angle_beta   117.76115098
_cell_angle_gamma   119.87769263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2(PO4)3
_chemical_formula_sum   'Li2 Co4 P6 O24'
_cell_volume   462.29512719
_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  0.18508600  0.26327100  0.86169600  1.0
  Li  Li1  1  0.81491400  0.73672900  0.13830400  1.0
  Co  Co2  1  0.71417800  0.85340500  0.57135300  1.0
  Co  Co3  1  0.29795600  0.66341800  0.94337300  1.0
  Co  Co4  1  0.70204400  0.33658200  0.05662700  1.0
  Co  Co5  1  0.28582200  0.14659500  0.42864700  1.0
  P  P6  1  0.50005200  0.53766800  0.75071000  1.0
  P  P7  1  0.78934300  0.25187700  0.74990600  1.0
  P  P8  1  0.21398300  0.96445800  0.74936600  1.0
  P  P9  1  0.78601700  0.03554200  0.25063400  1.0
  P  P10  1  0.21065700  0.74812300  0.25009400  1.0
  P  P11  1  0.49994800  0.46233200  0.24929000  1.0
  O  O12  1  0.31921900  0.46397700  0.08285500  1.0
  O  O13  1  0.62825200  0.83395400  0.10820900  1.0
  O  O14  1  0.26437500  0.77659800  0.10347900  1.0
  O  O15  1  0.32705300  0.50588000  0.79206400  1.0
  O  O16  1  0.61119600  0.73715600  0.72693400  1.0
  O  O17  1  0.38762800  0.37711300  0.58337700  1.0
  O  O18  1  0.86232400  0.11840100  0.73588700  1.0
  O  O19  1  0.97039400  0.46430200  0.79820000  1.0
  O  O20  1  0.29393600  0.83211100  0.80246400  1.0
  O  O21  1  0.81042800  0.01105600  0.42904700  1.0
  O  O22  1  0.01159100  0.12083100  0.27713300  1.0
  O  O23  1  0.42201900  0.80716900  0.42351300  1.0
  O  O24  1  0.57798100  0.19283100  0.57648700  1.0
  O  O25  1  0.98840900  0.87916900  0.72286700  1.0
  O  O26  1  0.18957200  0.98894400  0.57095300  1.0
  O  O27  1  0.70606400  0.16788900  0.19753600  1.0
  O  O28  1  0.02960600  0.53569800  0.20180000  1.0
  O  O29  1  0.13767600  0.88159900  0.26411300  1.0
  O  O30  1  0.61237200  0.62288700  0.41662300  1.0
  O  O31  1  0.38880400  0.26284400  0.27306600  1.0
  O  O32  1  0.67294700  0.49412000  0.20793600  1.0
  O  O33  1  0.73562500  0.22340200  0.89652100  1.0
  O  O34  1  0.37174800  0.16604600  0.89179100  1.0
  O  O35  1  0.68078100  0.53602300  0.91714500  1.0

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