KCa9Co(PO4)7

High-Entropy Materials HEA

MP-ID: mp-562437 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

KCa9Co(PO4)7

MP-ID

mp-562437

Elements

Sites

Density

3.1337

g/cm³

Volume

1,190.72

Å³

Cell a

13.8225

Cell b

13.8225

Cell c

13.8225

α Angle

44.75

β Angle

44.75

γ Angle

44.75

Space Group

R3c

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.81	8.1859	14.2	(1,1,0)
13.60	6.5132	25.0	(2,1,1)
14.27	6.2078	8.8	(2,2,2)
16.85	5.2617	5.3	(1,0,-1)
18.31	4.8446	1.2	(2,1,0)
20.06	4.4262	3.8	(2,0,0)
21.43	4.1461	1.2	(3,3,2)
21.71	4.0930	13.7	(2,2,0)
22.15	4.0139	6.0	(3,2,1)
25.84	3.4479	12.1	(4,3,3)
25.98	3.4300	3.1	(2,0,-1)
26.31	3.3871	9.5	(2,1,-1)
27.39	3.2566	2.2	(4,2,2)
27.42	3.2529	3.4	(4,3,2)
27.61	3.2306	56.7	(3,1,0)
29.40	3.0378	4.6	(2,-1,-1)
29.40	3.0378	2.3	(1,1,-2)
31.01	2.8839	100.0	(4,4,2)
32.33	2.7691	21.2	(4,3,1)
32.82	2.7286	10.0	(4,1,1)
33.52	2.6734	10.0	(5,4,3)
34.08	2.6309	69.0	(2,0,-2)
34.86	2.5737	5.4	(3,1,-1)
35.14	2.5539	3.7	(5,5,4)

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Energy Properties

Formation Energy/atom

-3.15526

eV/atom

Energy/atom

-7.56322

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-7.1094

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.152

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9320

J/mol·K

Ω Parameter

0.2575

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0146

smaller = more stable mixing

VEC

3.804

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.984

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6675

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacydax

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-562437

Reference Citation

The crystal structure and related material properties of KCa9Co(PO4)7 were obtained from the Materials Project database (MP-ID: mp-562437, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_KCa9Co(PO4)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.82250188
_cell_length_b   13.82250188
_cell_length_c   13.82250173
_cell_angle_alpha   44.74933273
_cell_angle_beta   44.74933273
_cell_angle_gamma   44.74933329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa9Co(PO4)7
_chemical_formula_sum   'K2 Ca18 Co2 P14 O56'
_cell_volume   1190.72206309
_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  0.31368800  0.31368800  0.31368800  1.0
  K  K1  1  0.81368800  0.81368800  0.81368800  1.0
  Ca  Ca2  1  0.15500800  0.55313900  0.58912700  1.0
  Ca  Ca3  1  0.55313900  0.58912700  0.15500800  1.0
  Ca  Ca4  1  0.05359400  0.43726900  0.02818900  1.0
  Ca  Ca5  1  0.02818900  0.05359400  0.43726900  1.0
  Ca  Ca6  1  0.93726900  0.55359400  0.52818900  1.0
  Ca  Ca7  1  0.93485900  0.33757900  0.92494300  1.0
  Ca  Ca8  1  0.58912700  0.15500800  0.55313900  1.0
  Ca  Ca9  1  0.33757900  0.92494300  0.93485900  1.0
  Ca  Ca10  1  0.55359400  0.52818900  0.93726900  1.0
  Ca  Ca11  1  0.43726900  0.02818900  0.05359400  1.0
  Ca  Ca12  1  0.83757900  0.43485900  0.42494300  1.0
  Ca  Ca13  1  0.65500800  0.08912700  0.05313900  1.0
  Ca  Ca14  1  0.05313900  0.65500800  0.08912700  1.0
  Ca  Ca15  1  0.42494300  0.83757900  0.43485900  1.0
  Ca  Ca16  1  0.08912700  0.05313900  0.65500800  1.0
  Ca  Ca17  1  0.92494300  0.93485900  0.33757900  1.0
  Ca  Ca18  1  0.52818900  0.93726900  0.55359400  1.0
  Ca  Ca19  1  0.43485900  0.42494300  0.83757900  1.0
  Co  Co20  1  0.99784500  0.99784500  0.99784500  1.0
  Co  Co21  1  0.49784500  0.49784500  0.49784500  1.0
  P  P22  1  0.31038100  0.77343900  0.81702900  1.0
  P  P23  1  0.27343900  0.81038100  0.31702900  1.0
  P  P24  1  0.18418300  0.68023900  0.22338000  1.0
  P  P25  1  0.68418300  0.72338000  0.18023900  1.0
  P  P26  1  0.31702900  0.27343900  0.81038100  1.0
  P  P27  1  0.18023900  0.68418300  0.72338000  1.0
  P  P28  1  0.72969900  0.72969900  0.72969900  1.0
  P  P29  1  0.81038100  0.31702900  0.27343900  1.0
  P  P30  1  0.22338000  0.18418300  0.68023900  1.0
  P  P31  1  0.72338000  0.18023900  0.68418300  1.0
  P  P32  1  0.68023900  0.22338000  0.18418300  1.0
  P  P33  1  0.77343900  0.81702900  0.31038100  1.0
  P  P34  1  0.81702900  0.31038100  0.77343900  1.0
  P  P35  1  0.22969900  0.22969900  0.22969900  1.0
  O  O36  1  0.62586300  0.35629900  0.62161900  1.0
  O  O37  1  0.31068200  0.88436900  0.32733000  1.0
  O  O38  1  0.73638000  0.10161900  0.63197200  1.0
  O  O39  1  0.23638000  0.13197200  0.60161900  1.0
  O  O40  1  0.60785100  0.88636600  0.16212500  1.0
  O  O41  1  0.88906900  0.60892500  0.73142800  1.0
  O  O42  1  0.38436900  0.81068200  0.82733000  1.0
  O  O43  1  0.35629900  0.62161900  0.62586300  1.0
  O  O44  1  0.32721800  0.86493800  0.14832300  1.0
  O  O45  1  0.85448800  0.40936400  0.10044000  1.0
  O  O46  1  0.60892500  0.73142800  0.88906900  1.0
  O  O47  1  0.32733000  0.31068200  0.88436900  1.0
  O  O48  1  0.85862200  0.65235900  0.11501800  1.0
  O  O49  1  0.63197200  0.73638000  0.10161900  1.0
  O  O50  1  0.14832300  0.32721800  0.86493800  1.0
  O  O51  1  0.11501800  0.85862200  0.65235900  1.0
  O  O52  1  0.65235900  0.11501800  0.85862200  1.0
  O  O53  1  0.73142800  0.88906900  0.60892500  1.0
  O  O54  1  0.10161900  0.63197200  0.73638000  1.0
  O  O55  1  0.88436900  0.32733000  0.31068200  1.0
  O  O56  1  0.23142800  0.10892500  0.38906900  1.0
  O  O57  1  0.38906900  0.23142800  0.10892500  1.0
  O  O58  1  0.18801800  0.18801800  0.18801800  1.0
  O  O59  1  0.38624200  0.35864600  0.63383800  1.0
  O  O60  1  0.61501800  0.15235900  0.35862200  1.0
  O  O61  1  0.13197200  0.60161900  0.23638000  1.0
  O  O62  1  0.90936400  0.35448800  0.60044000  1.0
  O  O63  1  0.88636600  0.16212500  0.60785100  1.0
  O  O64  1  0.16212500  0.60785100  0.88636600  1.0
  O  O65  1  0.66212500  0.38636600  0.10785100  1.0
  O  O66  1  0.63383800  0.38624200  0.35864600  1.0
  O  O67  1  0.88624200  0.13383800  0.85864600  1.0
  O  O68  1  0.85629900  0.12586300  0.12161900  1.0
  O  O69  1  0.15235900  0.35862200  0.61501800  1.0
  O  O70  1  0.68801800  0.68801800  0.68801800  1.0
  O  O71  1  0.13383800  0.85864600  0.88624200  1.0
  O  O72  1  0.60161900  0.23638000  0.13197200  1.0
  O  O73  1  0.10044000  0.85448800  0.40936400  1.0
  O  O74  1  0.82721800  0.64832300  0.36493800  1.0
  O  O75  1  0.40936400  0.10044000  0.85448800  1.0
  O  O76  1  0.64832300  0.36493800  0.82721800  1.0
  O  O77  1  0.62161900  0.62586300  0.35629900  1.0
  O  O78  1  0.82733000  0.38436900  0.81068200  1.0
  O  O79  1  0.38636600  0.10785100  0.66212500  1.0
  O  O80  1  0.35448800  0.60044000  0.90936400  1.0
  O  O81  1  0.10785100  0.66212500  0.38636600  1.0
  O  O82  1  0.85864600  0.88624200  0.13383800  1.0
  O  O83  1  0.81068200  0.82733000  0.38436900  1.0
  O  O84  1  0.35864600  0.63383800  0.38624200  1.0
  O  O85  1  0.86493800  0.14832300  0.32721800  1.0
  O  O86  1  0.12586300  0.12161900  0.85629900  1.0
  O  O87  1  0.60044000  0.90936400  0.35448800  1.0
  O  O88  1  0.36493800  0.82721800  0.64832300  1.0
  O  O89  1  0.12161900  0.85629900  0.12586300  1.0
  O  O90  1  0.35862200  0.61501800  0.15235900  1.0
  O  O91  1  0.10892500  0.38906900  0.23142800  1.0

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