CoP6(WO8)3

High-Entropy Materials HEA

MP-ID: mp-774466 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CoP6(WO8)3

MP-ID

mp-774466

Elements

Sites

Density

3.9797

g/cm³

Volume

492.48

Å³

Cell a

8.9413

Cell b

8.9413

Cell c

8.9413

α Angle

58.88

β Angle

58.88

γ Angle

58.88

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
12.02	7.3619	4.5	(1,1,1)
12.30	7.1960	12.8	(1,0,0)
14.13	6.2670	38.8	(1,1,0)
19.87	4.4693	100.0	(2,1,1)
20.21	4.3944	83.2	(1,0,-1)
23.28	3.8204	3.1	(2,2,1)
23.58	3.7733	35.6	(2,1,0)
23.72	3.7504	2.8	(1,1,-1)
24.18	3.6810	1.0	(2,2,2)
24.74	3.5980	3.0	(2,0,0)
28.49	3.1335	56.3	(2,2,0)
30.67	2.9146	1.8	(3,2,2)
31.02	2.8832	1.7	(3,1,1)
31.36	2.8527	7.5	(2,0,-1)
31.71	2.8218	40.0	(3,2,1)
32.15	2.7839	3.7	(2,1,-1)
34.56	2.5953	7.6	(3,3,2)
35.18	2.5513	35.2	(3,1,0)
35.38	2.5371	27.6	(2,-1,-1)
37.30	2.4106	1.3	(3,2,0)
37.49	2.3987	1.6	(3,0,0)
40.36	2.2347	6.6	(4,2,2)
41.08	2.1972	6.9	(2,0,-2)
42.18	2.1425	2.7	(4,3,2)

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Energy Properties

Formation Energy/atom

-2.43148

eV/atom

Energy/atom

-8.23300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3083

eV/atom

Volume/atom

14.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9753

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

2.9512

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.459%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5651

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziwz aaaczeqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774466

Reference Citation

The crystal structure and related material properties of CoP6(WO8)3 were obtained from the Materials Project database (MP-ID: mp-774466, 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_CoP6(WO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94125592
_cell_length_b   8.94125592
_cell_length_c   8.94125579
_cell_angle_alpha   58.87544750
_cell_angle_beta   58.87544750
_cell_angle_gamma   58.87544837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoP6(WO8)3
_chemical_formula_sum   'Co1 P6 W3 O24'
_cell_volume   492.47772126
_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
  Co  Co0  1  0.14053000  0.14053000  0.14053000  1.0
  P  P1  1  0.96548800  0.24820800  0.53091600  1.0
  P  P2  1  0.53091600  0.96548800  0.24820800  1.0
  P  P3  1  0.24820800  0.53091600  0.96548800  1.0
  P  P4  1  0.75454100  0.46029600  0.03707100  1.0
  P  P5  1  0.46029600  0.03707100  0.75454100  1.0
  P  P6  1  0.03707100  0.75454100  0.46029600  1.0
  W  W7  1  0.85788000  0.85788000  0.85788000  1.0
  W  W8  1  0.64254300  0.64254300  0.64254300  1.0
  W  W9  1  0.35757600  0.35757600  0.35757600  1.0
  O  O10  1  0.86461500  0.70874700  0.50852700  1.0
  O  O11  1  0.70874700  0.50852700  0.86461500  1.0
  O  O12  1  0.93576100  0.08155100  0.71500500  1.0
  O  O13  1  0.50852700  0.86461500  0.70874700  1.0
  O  O14  1  0.78569500  0.42190100  0.57385700  1.0
  O  O15  1  0.98248900  0.23015200  0.36609400  1.0
  O  O16  1  0.71500500  0.93576100  0.08155100  1.0
  O  O17  1  0.57385700  0.78569500  0.42190100  1.0
  O  O18  1  0.42190100  0.57385700  0.78569500  1.0
  O  O19  1  0.77810800  0.63560600  0.00812400  1.0
  O  O20  1  0.91852100  0.28780000  0.05221900  1.0
  O  O21  1  0.63560600  0.00812400  0.77810800  1.0
  O  O22  1  0.36609400  0.98248900  0.23015200  1.0
  O  O23  1  0.08155100  0.71500500  0.93576100  1.0
  O  O24  1  0.23015200  0.36609400  0.98248900  1.0
  O  O25  1  0.57492600  0.44327600  0.20932600  1.0
  O  O26  1  0.44327600  0.20932600  0.57492600  1.0
  O  O27  1  0.28780000  0.05221900  0.91852100  1.0
  O  O28  1  0.00812400  0.77810800  0.63560600  1.0
  O  O29  1  0.20932600  0.57492600  0.44327600  1.0
  O  O30  1  0.50929800  0.13141800  0.28193600  1.0
  O  O31  1  0.05221900  0.91852100  0.28780000  1.0
  O  O32  1  0.28193600  0.50929800  0.13141800  1.0
  O  O33  1  0.13141800  0.28193600  0.50929800  1.0

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