LiCo3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766096 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

LiCo3Sb(PO4)6

MP-ID

mp-766096

Elements

Sites

Density

3.1666

g/cm³

Volume

459.01

Å³

Cell a

8.7573

Cell b

8.7573

Cell c

8.7573

α Angle

58.54

β Angle

58.54

γ Angle

58.54

Space Group

Point Group

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
12.24	7.2283	1.6	(1,1,1)
12.62	7.0169	12.4	(1,0,0)
14.47	6.1211	51.1	(1,1,0)
20.29	4.3765	59.9	(2,1,1)
20.29	4.3765	29.9	(1,1,2)
20.75	4.2815	62.3	(1,0,-1)
23.77	3.7437	2.4	(2,2,1)
24.16	3.6838	100.0	(2,1,0)
24.35	3.6549	2.3	(1,1,-1)
24.63	3.6141	1.8	(2,2,2)
25.39	3.5084	2.2	(2,0,0)
29.18	3.0605	64.1	(2,2,0)
31.29	2.8585	1.2	(3,2,2)
32.20	2.7798	17.2	(2,0,-1)
32.42	2.7618	18.0	(3,1,2)
32.42	2.7618	35.9	(3,2,1)
33.01	2.7137	2.3	(2,1,-1)
35.25	2.5459	1.2	(3,3,2)
36.07	2.4898	7.1	(3,0,1)
36.07	2.4898	14.1	(3,1,0)
36.34	2.4720	26.4	(2,-1,-1)
38.23	2.3541	1.6	(3,2,0)
38.49	2.3390	1.7	(3,0,0)
41.26	2.1882	3.5	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.06046

eV/atom

Energy/atom

-7.16566

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-6.5542

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1044

J/mol·K

Ω Parameter

0.9694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7034

smaller = more stable mixing

VEC

4.543

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfdz aaadzgcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766096

Reference Citation

The crystal structure and related material properties of LiCo3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766096, 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_LiCo3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75727632
_cell_length_b   8.75727632
_cell_length_c   8.75727602
_cell_angle_alpha   58.53827139
_cell_angle_beta   58.53827139
_cell_angle_gamma   58.53827390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo3Sb(PO4)6
_chemical_formula_sum   'Li1 Co3 Sb1 P6 O24'
_cell_volume   459.01298426
_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  0.98988400  0.98988400  0.98988400  1.0
  Co  Co1  1  0.85219600  0.85219600  0.85219600  1.0
  Co  Co2  1  0.64373000  0.64373000  0.64373000  1.0
  Co  Co3  1  0.35598800  0.35598800  0.35598800  1.0
  Sb  Sb4  1  0.14374800  0.14374800  0.14374800  1.0
  P  P5  1  0.96783300  0.25071900  0.54098200  1.0
  P  P6  1  0.54098200  0.96783300  0.25071900  1.0
  P  P7  1  0.25071900  0.54098200  0.96783300  1.0
  P  P8  1  0.74373000  0.46146000  0.04050500  1.0
  P  P9  1  0.46146000  0.04050500  0.74373000  1.0
  P  P10  1  0.04050500  0.74373000  0.46146000  1.0
  O  O11  1  0.86376300  0.72123300  0.49046700  1.0
  O  O12  1  0.72123300  0.49046700  0.86376300  1.0
  O  O13  1  0.94257700  0.08040600  0.72809900  1.0
  O  O14  1  0.49046700  0.86376300  0.72123300  1.0
  O  O15  1  0.78535300  0.42476800  0.56244300  1.0
  O  O16  1  0.98354100  0.21903800  0.37205700  1.0
  O  O17  1  0.72809900  0.94257700  0.08040600  1.0
  O  O18  1  0.56244300  0.78535300  0.42476800  1.0
  O  O19  1  0.42476800  0.56244300  0.78535300  1.0
  O  O20  1  0.78947800  0.62264900  0.01259100  1.0
  O  O21  1  0.92048400  0.26887800  0.05987100  1.0
  O  O22  1  0.62264900  0.01259100  0.78947800  1.0
  O  O23  1  0.37205700  0.98354100  0.21903800  1.0
  O  O24  1  0.08040600  0.72809900  0.94257700  1.0
  O  O25  1  0.21903800  0.37205700  0.98354100  1.0
  O  O26  1  0.57153300  0.43769000  0.22355400  1.0
  O  O27  1  0.43769000  0.22355400  0.57153300  1.0
  O  O28  1  0.26887800  0.05987100  0.92048400  1.0
  O  O29  1  0.01259100  0.78947800  0.62264900  1.0
  O  O30  1  0.22355400  0.57153300  0.43769000  1.0
  O  O31  1  0.50898400  0.14393500  0.27583300  1.0
  O  O32  1  0.05987100  0.92048400  0.26887800  1.0
  O  O33  1  0.27583300  0.50898400  0.14393500  1.0
  O  O34  1  0.14393500  0.27583300  0.50898400  1.0

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