CoPH6O6F

High-Entropy Materials HEA

MP-ID: mp-695928 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CoPH6O6F

MP-ID

mp-695928

Elements

Sites

Density

2.5184

g/cm³

Volume

556.38

Å³

Cell a

4.8337

Cell b

11.2806

Cell c

10.4123

α Angle

96.38

β Angle

99.37

γ Angle

90.90

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
8.66	10.2050	11.6	(0,0,1)
15.82	5.6021	100.0	(0,2,0)
17.16	5.1684	12.0	(0,2,-1)
17.38	5.1025	12.1	(0,0,2)
18.62	4.7664	11.5	(1,0,0)
18.93	4.6882	10.2	(0,2,1)
19.20	4.6219	10.0	(1,0,-1)
21.85	4.0680	13.6	(1,0,1)
22.17	4.0092	3.8	(0,2,-2)
24.74	3.5983	22.7	(1,2,-1)
24.92	3.5729	16.1	(0,2,2)
24.94	3.5699	7.2	(1,2,0)
26.08	3.4164	39.8	(1,-2,1)
26.20	3.4017	12.0	(0,0,3)
27.52	3.2410	14.3	(1,2,-2)
27.64	3.2268	22.1	(1,0,2)
28.06	3.1797	4.6	(1,2,1)
29.09	3.0693	1.7	(1,-2,-2)
29.63	3.0149	26.5	(1,0,-3)
32.58	2.7485	3.3	(1,2,-3)
34.16	2.6250	1.8	(0,4,1)
34.71	2.5842	2.2	(0,4,-2)
34.85	2.5746	17.1	(1,0,3)
34.91	2.5702	24.2	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-1.71826

eV/atom

Energy/atom

-6.01974

eV/atom

Energy above Hull

0.0107

eV/atom

Uncorrected Energy

-5.6049

eV/atom

Volume/atom

9.27

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0023

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.067

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2746

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5974

J/mol·K

Ω Parameter

9.3712

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6942

smaller = more stable mixing

VEC

3.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.192

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7920

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadnpim aaadqbif aaadutob aaaetsob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-695928

Reference Citation

The crystal structure and related material properties of CoPH6O6F were obtained from the Materials Project database (MP-ID: mp-695928, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CoPH6O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83367007
_cell_length_b   11.28062536
_cell_length_c   10.41229616
_cell_angle_alpha   96.37804334
_cell_angle_beta   99.36758852
_cell_angle_gamma   90.90338812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPH6O6F
_chemical_formula_sum   'Co4 P4 H24 O24 F4'
_cell_volume   556.37916239
_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
  Co  Co0  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.07322400  0.41944900  0.69526300  1.0
  P  P5  1  0.07361800  0.91994400  0.69579100  1.0
  P  P6  1  0.92638300  0.08005700  0.30420900  1.0
  P  P7  1  0.92677500  0.58055100  0.30473700  1.0
  H  H8  1  0.50885200  0.38552800  0.89678500  1.0
  H  H9  1  0.50945900  0.88542300  0.89699500  1.0
  H  H10  1  0.49054000  0.11457700  0.10300500  1.0
  H  H11  1  0.49114800  0.61447200  0.10321500  1.0
  H  H12  1  0.73113300  0.28144100  0.91953800  1.0
  H  H13  1  0.73193000  0.78136300  0.91943300  1.0
  H  H14  1  0.26807000  0.21863800  0.08056700  1.0
  H  H15  1  0.26886600  0.71855800  0.08046200  1.0
  H  H16  1  0.23618000  0.40881100  0.21117200  1.0
  H  H17  1  0.23580900  0.90899600  0.21077900  1.0
  H  H18  1  0.76419100  0.09100400  0.78922100  1.0
  H  H19  1  0.76382000  0.59118900  0.78882800  1.0
  H  H20  1  0.46144300  0.39912200  0.11517100  1.0
  H  H21  1  0.46132400  0.89911600  0.11494300  1.0
  H  H22  1  0.53867600  0.10088400  0.88505700  1.0
  H  H23  1  0.53855700  0.60087800  0.88482900  1.0
  H  H24  1  0.64646900  0.26680000  0.40518000  1.0
  H  H25  1  0.64511900  0.76744300  0.40389600  1.0
  H  H26  1  0.35488200  0.23255700  0.59610400  1.0
  H  H27  1  0.35353100  0.73320000  0.59482000  1.0
  H  H28  1  0.85881500  0.37065800  0.38963500  1.0
  H  H29  1  0.85835600  0.87092200  0.38808300  1.0
  H  H30  1  0.14164400  0.12907800  0.61191700  1.0
  H  H31  1  0.14118500  0.62934200  0.61036500  1.0
  O  O32  1  0.20464400  0.44473400  0.84081400  1.0
  O  O33  1  0.20625400  0.94482000  0.84116300  1.0
  O  O34  1  0.79374600  0.05518000  0.15883700  1.0
  O  O35  1  0.79535600  0.55526600  0.15918600  1.0
  O  O36  1  0.28704400  0.38842800  0.60558500  1.0
  O  O37  1  0.28497900  0.88918900  0.60480100  1.0
  O  O38  1  0.71502100  0.11081100  0.39519900  1.0
  O  O39  1  0.71295600  0.61157300  0.39441500  1.0
  O  O40  1  0.86634700  0.01558200  0.65425900  1.0
  O  O41  1  0.86690500  0.51519100  0.65267900  1.0
  O  O42  1  0.13309500  0.48481000  0.34732100  1.0
  O  O43  1  0.13365300  0.98441800  0.34574100  1.0
  O  O44  1  0.69038700  0.36479800  0.94984100  1.0
  O  O45  1  0.69107000  0.86461700  0.94994100  1.0
  O  O46  1  0.30893000  0.13538300  0.05005900  1.0
  O  O47  1  0.30961300  0.63520200  0.05015900  1.0
  O  O48  1  0.26308900  0.38183100  0.11884700  1.0
  O  O49  1  0.26299200  0.88160600  0.11845900  1.0
  O  O50  1  0.73700800  0.11839400  0.88154100  1.0
  O  O51  1  0.73691100  0.61816900  0.88115300  1.0
  O  O52  1  0.66231600  0.35360400  0.39755300  1.0
  O  O53  1  0.66185000  0.85424100  0.39622300  1.0
  O  O54  1  0.33815000  0.14575900  0.60377800  1.0
  O  O55  1  0.33768400  0.64639700  0.60244800  1.0
  F  F56  1  0.88905100  0.29893500  0.68582600  1.0
  F  F57  1  0.88960200  0.79927300  0.68645300  1.0
  F  F58  1  0.11039900  0.20072700  0.31354700  1.0
  F  F59  1  0.11094900  0.70106400  0.31417300  1.0

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