Co6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849290 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Co6O7F5

MP-ID

mp-849290

Elements

Sites

Density

4.9850

g/cm³

Volume

186.74

Å³

Cell a

4.6351

Cell b

5.4803

Cell c

7.4604

α Angle

83.77

β Angle

85.37

γ Angle

83.53

Space Group

Point Group

Crystal System

Triclinic

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
25.54	3.4881	100.0	(1,1,1)
29.24	3.0540	80.8	(1,-1,-1)
36.41	2.4673	21.5	(1,1,-2)
36.43	2.4662	21.4	(0,0,3)
36.45	2.4652	21.4	(0,2,-1)
36.48	2.4633	21.5	(1,-1,2)
36.70	2.4486	1.1	(1,2,0)
39.20	2.2983	9.4	(0,2,2)
39.22	2.2972	9.6	(2,0,0)
40.25	2.2408	6.6	(1,2,-1)
40.29	2.2386	6.6	(1,0,3)
41.55	2.1736	2.9	(1,2,2)
41.56	2.1729	2.9	(2,1,1)
42.80	2.1127	5.2	(1,0,-3)
42.87	2.1096	5.1	(1,-2,1)
46.46	1.9547	2.1	(1,-2,-2)
46.47	1.9542	2.0	(2,-1,-1)
52.44	1.7448	14.6	(2,2,-1)
52.46	1.7442	14.3	(1,3,0)
52.47	1.7441	14.3	(2,2,2)
52.48	1.7435	14.2	(1,1,4)
52.52	1.7423	14.4	(2,0,3)
56.62	1.6256	10.8	(2,0,-3)
56.62	1.6255	10.7	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.49143

eV/atom

Energy/atom

-6.32527

eV/atom

Energy above Hull

0.1097

eV/atom

Uncorrected Energy

-5.3838

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.6096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9765

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

41.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8691

smaller = more stable mixing

VEC

5.944

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

0.343

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabznkg aaaeaaoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849290

Reference Citation

The crystal structure and related material properties of Co6O7F5 were obtained from the Materials Project database (MP-ID: mp-849290, 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_Co6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63506500
_cell_length_b   5.48031417
_cell_length_c   7.46039188
_cell_angle_alpha   83.77057063
_cell_angle_beta   85.36716443
_cell_angle_gamma   83.52740164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O7F5
_chemical_formula_sum   'Co6 O7 F5'
_cell_volume   186.73505875
_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  0.54315400  0.53228300  0.01632200  1.0
  Co  Co1  1  0.49929200  0.16615500  0.33061500  1.0
  Co  Co2  1  0.49444900  0.82844300  0.66406300  1.0
  Co  Co3  1  0.00127400  0.33354900  0.66925300  1.0
  Co  Co4  1  0.99116400  0.66702300  0.32373000  1.0
  Co  Co5  1  0.99264100  0.98846200  0.00193400  1.0
  O  O6  1  0.81507500  0.71333800  0.10676100  1.0
  O  O7  1  0.69110400  0.53800800  0.77318000  1.0
  O  O8  1  0.69434100  0.20481800  0.10444700  1.0
  O  O9  1  0.69096500  0.87301200  0.43030300  1.0
  O  O10  1  0.31213300  0.12868600  0.56057200  1.0
  O  O11  1  0.30519300  0.46549400  0.22959100  1.0
  O  O12  1  0.30487200  0.78787300  0.90024500  1.0
  F  F13  1  0.81038100  0.38471800  0.42730400  1.0
  F  F14  1  0.81032400  0.02670500  0.77841100  1.0
  F  F15  1  0.18030700  0.95341800  0.22818100  1.0
  F  F16  1  0.18068200  0.27164000  0.90582800  1.0
  F  F17  1  0.18264600  0.63637700  0.54926100  1.0

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