Co6O5F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759253 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Co6O5F7

MP-ID

mp-759253

Elements

Sites

Density

4.7531

g/cm³

Volume

197.94

Å³

Cell a

9.1751

Cell b

4.6405

Cell c

4.6598

α Angle

86.13

β Angle

90.00

γ Angle

90.00

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
19.17	4.6299	1.8	(0,1,0)
21.50	4.1334	1.9	(1,1,0)
26.23	3.3974	100.0	(0,1,1)
28.10	3.1751	88.5	(0,1,-1)
35.12	2.5551	52.9	(3,0,1)
35.17	2.5519	51.2	(3,1,0)
38.74	2.3246	9.4	(0,0,2)
38.90	2.3149	7.7	(0,2,0)
39.65	2.2730	16.1	(3,1,1)
40.97	2.2027	15.8	(3,1,-1)
42.31	2.1361	2.8	(0,1,2)
42.43	2.1305	3.5	(0,2,1)
43.61	2.0753	1.5	(1,2,1)
43.80	2.0667	1.4	(2,2,0)
44.79	2.0233	2.8	(0,1,-2)
44.91	2.0185	3.3	(0,2,-1)
46.04	1.9714	1.4	(1,2,-1)
49.37	1.8458	1.6	(3,2,0)
52.24	1.7512	32.6	(3,1,2)
52.33	1.7481	30.5	(3,2,1)
53.98	1.6987	18.0	(0,2,2)
54.37	1.6875	25.4	(3,1,-2)
54.47	1.6847	23.9	(3,2,-1)
56.48	1.6294	1.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.69976

eV/atom

Energy/atom

-6.19656

eV/atom

Energy above Hull

0.1128

eV/atom

Uncorrected Energy

-5.2801

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

0.5079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.096000

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

0.341

Family

F-rich Multi-Component

Matrix Element

F · 0.389

Related Tasks

Related computation task IDs (2)

aaabyyww aaacyphh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759253

Reference Citation

The crystal structure and related material properties of Co6O5F7 were obtained from the Materials Project database (MP-ID: mp-759253, 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_Co6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17507800
_cell_length_b   4.64046200
_cell_length_c   4.65976198
_cell_angle_alpha   86.12552425
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O5F7
_chemical_formula_sum   'Co6 O5 F7'
_cell_volume   197.94338573
_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  0.00000000  0.01001400  0.98980000  1.0
  Co  Co1  1  0.33993500  0.96634000  0.01454400  1.0
  Co  Co2  1  0.66006500  0.96634000  0.01454400  1.0
  Co  Co3  1  0.15819000  0.50502800  0.48763400  1.0
  Co  Co4  1  0.84181000  0.50502800  0.48763400  1.0
  Co  Co5  1  0.50000000  0.54391700  0.50644400  1.0
  O  O6  1  0.50000000  0.80867700  0.81686600  1.0
  O  O7  1  0.32169300  0.69365400  0.30931500  1.0
  O  O8  1  0.00000000  0.69318300  0.29961100  1.0
  O  O9  1  0.67830700  0.69365400  0.30931500  1.0
  O  O10  1  0.00000000  0.31562300  0.67199900  1.0
  F  F11  1  0.16851700  0.80532700  0.79845800  1.0
  F  F12  1  0.83148300  0.80532700  0.79845800  1.0
  F  F13  1  0.67693500  0.29843700  0.70680000  1.0
  F  F14  1  0.32306500  0.29843700  0.70680000  1.0
  F  F15  1  0.17054900  0.19557900  0.18839700  1.0
  F  F16  1  0.82945100  0.19557900  0.18839700  1.0
  F  F17  1  0.50000000  0.19985600  0.20498500  1.0

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