Co6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760047 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Co6O5F7

MP-ID

mp-760047

Elements

Sites

Density

4.7851

g/cm³

Volume

196.62

Å³

Cell a

5.5786

Cell b

5.5786

Cell c

7.1806

α Angle

71.98

β Angle

71.98

γ Angle

72.27

Space Group

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
20.39	4.3556	3.0	(1,1,1)
27.11	3.2897	100.0	(1,-1,0)
27.22	3.2765	98.2	(1,1,2)
32.80	2.7307	3.6	(2,1,1)
34.16	2.6251	1.0	(2,0,1)
35.10	2.5565	51.6	(2,1,0)
35.48	2.5301	53.0	(1,0,-2)
38.08	2.3633	1.7	(1,1,3)
38.55	2.3356	1.1	(1,-1,2)
38.79	2.3215	17.8	(2,0,2)
40.14	2.2464	8.6	(2,2,1)
40.40	2.2326	13.9	(2,0,-1)
40.81	2.2109	7.4	(0,0,3)
42.13	2.1449	2.5	(2,1,-1)
43.51	2.0798	4.9	(2,-1,1)
43.66	2.0731	7.0	(2,1,3)
47.14	1.9281	2.5	(2,2,3)
47.36	1.9194	1.2	(2,0,3)
49.65	1.8363	1.1	(2,0,-2)
50.77	1.7984	2.4	(2,2,-1)
51.62	1.7708	2.0	(3,0,1)
52.33	1.7482	1.6	(2,1,-2)
53.09	1.7249	24.8	(3,2,2)
53.20	1.7219	2.6	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.68267

eV/atom

Energy/atom

-6.17947

eV/atom

Energy above Hull

0.1299

eV/atom

Uncorrected Energy

-5.2630

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

1.2872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.3572

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.389

Element Family

Metalloid-Nonmetal

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0893

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0565

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9102

smaller = more stable mixing

VEC

6.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9915

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.330

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (2)

aaabzbor aaacxrzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760047

Reference Citation

The crystal structure and related material properties of Co6O5F7 were obtained from the Materials Project database (MP-ID: mp-760047, 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_Co6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57862294
_cell_length_b   5.57862294
_cell_length_c   7.18056203
_cell_angle_alpha   71.97797285
_cell_angle_beta   71.97797285
_cell_angle_gamma   72.27119140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O5F7
_chemical_formula_sum   'Co6 O5 F7'
_cell_volume   196.61644523
_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  0.30034700  0.30034700  0.17978800  1.0
  Co  Co1  1  0.35237900  0.35237900  0.69148000  1.0
  Co  Co2  1  0.66364200  0.66364200  0.32898900  1.0
  Co  Co3  1  0.67198900  0.67198900  0.83911100  1.0
  Co  Co4  1  0.02223300  0.02223300  0.48075300  1.0
  Co  Co5  1  0.99377800  0.99377800  0.00000600  1.0
  O  O6  1  0.95242100  0.38043500  0.32689300  1.0
  O  O7  1  0.77075200  0.77075200  0.04187100  1.0
  O  O8  1  0.57730600  0.57730600  0.61672300  1.0
  O  O9  1  0.21315700  0.21315700  0.96827400  1.0
  O  O10  1  0.38043500  0.95242100  0.32689300  1.0
  F  F11  1  0.64879900  0.04132900  0.66120500  1.0
  F  F12  1  0.42520300  0.42520300  0.37080400  1.0
  F  F13  1  0.10619600  0.10619600  0.69937500  1.0
  F  F14  1  0.90362600  0.90362600  0.29703800  1.0
  F  F15  1  0.04132900  0.64879900  0.66120500  1.0
  F  F16  1  0.68216000  0.29424900  0.00479500  1.0
  F  F17  1  0.29424900  0.68216000  0.00479500  1.0

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