LiCo2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-863391 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

LiCo2(PO4)3

MP-ID

mp-863391

Elements

Sites

Density

2.9888

g/cm³

Volume

910.54

Å³

Cell a

8.5802

Cell b

12.1281

Cell c

8.7501

α Angle

90.00

β Angle

90.00

γ Angle

90.15

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
10.31	8.5801	1.1	(1,0,0)
14.61	6.0641	10.1	(0,2,0)
16.20	5.4723	22.5	(1,-1,1)
16.22	5.4642	21.3	(1,1,1)
20.30	4.3750	47.8	(0,0,2)
20.59	4.3137	100.0	(1,-2,1)
20.63	4.3058	97.7	(1,2,1)
20.70	4.2901	39.3	(2,0,0)
21.59	4.1155	7.1	(0,1,2)
23.09	3.8520	51.1	(2,0,1)
23.97	3.7120	24.5	(1,-1,2)
23.99	3.7094	26.3	(1,1,2)
24.23	3.6737	25.5	(2,-1,1)
24.26	3.6688	26.6	(2,1,1)
24.31	3.6607	46.4	(1,-3,0)
24.36	3.6535	48.9	(1,3,0)
25.10	3.5480	5.2	(0,2,2)
25.40	3.5065	3.4	(2,-2,0)
25.46	3.4980	1.9	(2,2,0)
26.39	3.3771	16.5	(1,-3,1)
26.44	3.3714	11.8	(1,3,1)
27.18	3.2805	32.7	(1,-2,2)
27.21	3.2770	28.6	(1,2,2)
29.15	3.0631	76.9	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.05342

eV/atom

Energy/atom

-7.15329

eV/atom

Energy above Hull

0.1111

eV/atom

Uncorrected Energy

-6.5133

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

1.0198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043930

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)

aaacoyvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863391

Reference Citation

The crystal structure and related material properties of LiCo2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-863391, 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_LiCo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58015739
_cell_length_b   12.12814482
_cell_length_c   8.75008604
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.14764094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2(PO4)3
_chemical_formula_sum   'Li4 Co8 P12 O48'
_cell_volume   910.54310499
_cell_formula_units_Z   4
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  0.70709321  0.68283521  0.72538314  1.0
  Li  Li1  1  0.72955762  0.31965409  0.77737433  1.0
  Li  Li2  1  0.77044238  0.18034591  0.27737433  1.0
  Li  Li3  1  0.79290679  0.81716479  0.22538314  1.0
  Co  Co4  1  0.24789021  0.62057918  0.53466071  1.0
  Co  Co5  1  0.25210979  0.87942082  0.03466071  1.0
  Co  Co6  1  0.24743967  0.11832989  0.46462290  1.0
  Co  Co7  1  0.25256033  0.38167011  0.96462290  1.0
  Co  Co8  1  0.75035617  0.61338136  0.04176462  1.0
  Co  Co9  1  0.74964383  0.88661864  0.54176462  1.0
  Co  Co10  1  0.74622928  0.11587425  0.95624093  1.0
  Co  Co11  1  0.75377072  0.38412575  0.45624093  1.0
  P  P12  1  0.03793400  0.49727187  0.24636488  1.0
  P  P13  1  0.10449805  0.85524645  0.39148438  1.0
  P  P14  1  0.10400836  0.14861739  0.11154294  1.0
  P  P15  1  0.39599164  0.35138261  0.61154294  1.0
  P  P16  1  0.39550195  0.64475355  0.89148438  1.0
  P  P17  1  0.46206600  0.00272813  0.74636488  1.0
  P  P18  1  0.53517804  0.99882940  0.24976050  1.0
  P  P19  1  0.60499135  0.35392067  0.10584288  1.0
  P  P20  1  0.60820278  0.64559596  0.39632192  1.0
  P  P21  1  0.89179722  0.85440404  0.89632192  1.0
  P  P22  1  0.89500865  0.14607933  0.60584288  1.0
  P  P23  1  0.96482196  0.50117060  0.74976050  1.0
  O  O24  1  0.06286400  0.43572846  0.86511950  1.0
  O  O25  1  0.06601516  0.58054996  0.65286559  1.0
  O  O26  1  0.07240586  0.86321160  0.90076133  1.0
  O  O27  1  0.07207748  0.16657503  0.58267816  1.0
  O  O28  1  0.11841721  0.57770762  0.35628977  1.0
  O  O29  1  0.14776005  0.97573954  0.42706443  1.0
  O  O30  1  0.14104594  0.83297896  0.22129211  1.0
  O  O31  1  0.15159355  0.23916271  0.99677812  1.0
  O  O32  1  0.16276761  0.43137407  0.16099773  1.0
  O  O33  1  0.16392652  0.17589729  0.27290484  1.0
  O  O34  1  0.17439393  0.03875068  0.05971892  1.0
  O  O35  1  0.19388110  0.77717485  0.49810706  1.0
  O  O36  1  0.30611890  0.72282515  0.99810706  1.0
  O  O37  1  0.32560607  0.46124932  0.55971892  1.0
  O  O38  1  0.33607348  0.32410271  0.77290484  1.0
  O  O39  1  0.33723239  0.06862593  0.66099773  1.0
  O  O40  1  0.34840645  0.26083729  0.49677812  1.0
  O  O41  1  0.35895406  0.66702104  0.72129211  1.0
  O  O42  1  0.35223995  0.52426046  0.92706443  1.0
  O  O43  1  0.38158279  0.92229238  0.85628977  1.0
  O  O44  1  0.42759414  0.63678840  0.40076133  1.0
  O  O45  1  0.42792252  0.33342497  0.08267816  1.0
  O  O46  1  0.43398484  0.91945004  0.15286559  1.0
  O  O47  1  0.43713600  0.06427154  0.36511950  1.0
  O  O48  1  0.56247795  0.93390807  0.63580576  1.0
  O  O49  1  0.56277142  0.08671235  0.83699166  1.0
  O  O50  1  0.57394247  0.66303685  0.91105190  1.0
  O  O51  1  0.57730367  0.35623471  0.61381710  1.0
  O  O52  1  0.62375053  0.08414823  0.15060167  1.0
  O  O53  1  0.64582474  0.47357133  0.07401666  1.0
  O  O54  1  0.65060620  0.31933948  0.27056061  1.0
  O  O55  1  0.66130319  0.73064496  0.51786773  1.0
  O  O56  1  0.65993930  0.92759642  0.33001131  1.0
  O  O57  1  0.66481171  0.68179989  0.23678732  1.0
  O  O58  1  0.67684956  0.53351874  0.44196730  1.0
  O  O59  1  0.68972830  0.27814433  0.98867829  1.0
  O  O60  1  0.81027170  0.22185567  0.48867829  1.0
  O  O61  1  0.82315044  0.96648126  0.94196730  1.0
  O  O62  1  0.83518829  0.81820011  0.73678732  1.0
  O  O63  1  0.84006070  0.57240358  0.83001131  1.0
  O  O64  1  0.83869681  0.76935504  0.01786773  1.0
  O  O65  1  0.84939380  0.18066052  0.77056061  1.0
  O  O66  1  0.85417526  0.02642867  0.57401666  1.0
  O  O67  1  0.87624947  0.41585177  0.65060167  1.0
  O  O68  1  0.92605753  0.83696315  0.41105190  1.0
  O  O69  1  0.92269633  0.14376529  0.11381710  1.0
  O  O70  1  0.93722858  0.41328765  0.33699166  1.0
  O  O71  1  0.93752205  0.56609193  0.13580576  1.0

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