KCoPCO7

High-Entropy Materials HEA

MP-ID: mp-773502 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

KCoPCO7

MP-ID

mp-773502

Elements

Sites

Density

2.6362

g/cm³

Volume

318.74

Å³

Cell a

6.0836

Cell b

5.2813

Cell c

9.9252

α Angle

88.28

β Angle

90.00

γ Angle

90.00

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
8.91	9.9207	100.0	(0,0,1)
17.10	5.1862	25.4	(1,0,1)
17.88	4.9604	2.5	(0,0,2)
18.80	4.7195	10.1	(0,1,1)
19.28	4.6031	12.8	(0,1,-1)
22.30	3.9871	28.6	(1,1,0)
23.86	3.7289	2.0	(1,1,1)
24.25	3.6708	6.9	(1,1,-1)
24.25	3.6704	19.9	(0,1,2)
25.00	3.5618	7.8	(0,1,-2)
28.40	3.1427	5.3	(1,1,2)
29.05	3.0737	14.9	(1,1,-2)
29.36	3.0418	25.6	(2,0,0)
30.74	2.9082	4.6	(2,0,1)
30.77	2.9054	2.3	(1,0,3)
31.49	2.8412	8.3	(0,1,3)
32.38	2.7653	3.2	(0,1,-3)
33.96	2.6394	13.4	(0,2,0)
34.59	2.5931	5.2	(2,0,2)
34.91	2.5700	2.5	(0,2,1)
35.10	2.5568	5.6	(2,1,1)
35.37	2.5378	5.8	(2,1,-1)
35.67	2.5174	8.9	(1,1,-3)
38.01	2.3674	1.1	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.96520

eV/atom

Energy/atom

-7.19674

eV/atom

Energy above Hull

0.0304

eV/atom

Uncorrected Energy

-6.6107

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

1.6315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6408

J/mol·K

Ω Parameter

10.6459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8539

smaller = more stable mixing

VEC

4.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.546

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7205

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabuibt aaadrnmg aaadzafr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773502

Reference Citation

The crystal structure and related material properties of KCoPCO7 were obtained from the Materials Project database (MP-ID: mp-773502, 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_KCoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08359300
_cell_length_b   5.28126300
_cell_length_c   9.92521755
_cell_angle_alpha   88.27583561
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoPCO7
_chemical_formula_sum   'K2 Co2 P2 C2 O14'
_cell_volume   318.74348325
_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
  K  K0  1  0.59742000  0.75541400  0.76227700  1.0
  K  K1  1  0.09742000  0.24458600  0.23772300  1.0
  Co  Co2  1  0.22942200  0.22570900  0.65035700  1.0
  Co  Co3  1  0.72942200  0.77429100  0.34964300  1.0
  P  P4  1  0.73456800  0.27890800  0.55645900  1.0
  P  P5  1  0.23456800  0.72109200  0.44354100  1.0
  C  C6  1  0.25107500  0.28024000  0.88596400  1.0
  C  C7  1  0.75107500  0.71976000  0.11403600  1.0
  O  O8  1  0.77845700  0.68778800  0.99330600  1.0
  O  O9  1  0.24138700  0.06081100  0.82618600  1.0
  O  O10  1  0.23197600  0.46360800  0.79204000  1.0
  O  O11  1  0.92502500  0.22396400  0.66018400  1.0
  O  O12  1  0.53956100  0.23077100  0.65748100  1.0
  O  O13  1  0.23815900  0.89229600  0.56430000  1.0
  O  O14  1  0.73510000  0.56298800  0.51349900  1.0
  O  O15  1  0.23510000  0.43701200  0.48650100  1.0
  O  O16  1  0.73815900  0.10770400  0.43570000  1.0
  O  O17  1  0.03956100  0.76922900  0.34251900  1.0
  O  O18  1  0.42502500  0.77603600  0.33981600  1.0
  O  O19  1  0.73197600  0.53639200  0.20796000  1.0
  O  O20  1  0.74138700  0.93918900  0.17381400  1.0
  O  O21  1  0.27845700  0.31221200  0.00669400  1.0

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