Co6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849276 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Co6O7F5

MP-ID

mp-849276

Elements

Sites

Density

4.8477

g/cm³

Volume

192.02

Å³

Cell a

5.5424

Cell b

5.5424

Cell c

7.6678

α Angle

67.00

β Angle

67.00

γ Angle

67.45

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
19.09	4.6489	1.0	(1,0,1)
25.10	3.5474	100.0	(1,1,2)
29.02	3.0770	79.0	(1,-1,0)
36.19	2.4824	43.3	(2,1,0)
36.26	2.4775	43.3	(1,0,-2)
38.74	2.3244	18.5	(2,0,2)
39.82	2.2637	6.6	(2,2,1)
39.96	2.2563	6.4	(0,0,3)
40.88	2.2075	6.8	(2,1,3)
42.59	2.1226	10.4	(2,0,-1)
46.06	1.9706	3.7	(2,-1,1)
51.52	1.7737	16.6	(2,2,4)
51.76	1.7662	29.9	(3,2,2)
51.93	1.7609	30.2	(1,0,4)
56.22	1.6362	21.4	(3,0,0)
56.27	1.6348	21.4	(2,-1,-2)
60.14	1.5385	12.2	(2,-2,0)
60.22	1.5367	8.7	(3,1,4)
63.45	1.4660	13.1	(2,2,-2)
66.21	1.4115	7.2	(3,-1,2)
67.77	1.3827	1.1	(3,2,5)
68.42	1.3713	17.7	(4,1,2)
68.56	1.3688	17.9	(2,-1,4)
69.27	1.3564	4.5	(3,3,0)

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Energy Properties

Formation Energy/atom

-1.49592

eV/atom

Energy/atom

-6.32976

eV/atom

Energy above Hull

0.1052

eV/atom

Uncorrected Energy

-5.3883

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

1.3835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0175

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088620

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

0.346

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabznkc aaacxkcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849276

Reference Citation

The crystal structure and related material properties of Co6O7F5 were obtained from the Materials Project database (MP-ID: mp-849276, 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   5.54235229
_cell_length_b   5.54235229
_cell_length_c   7.66782229
_cell_angle_alpha   66.99823914
_cell_angle_beta   66.99823914
_cell_angle_gamma   67.44667112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O7F5
_chemical_formula_sum   'Co6 O7 F5'
_cell_volume   192.02275458
_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  0.33495400  0.33495400  0.16525200  1.0
  Co  Co1  1  0.34354400  0.34354400  0.66960900  1.0
  Co  Co2  1  0.66648600  0.66648600  0.34578700  1.0
  Co  Co3  1  0.65402800  0.65402800  0.81448700  1.0
  Co  Co4  1  0.00169700  0.00169700  0.50244800  1.0
  Co  Co5  1  0.99853200  0.99853200  0.99828800  1.0
  O  O6  1  0.63775500  0.02303600  0.66907900  1.0
  O  O7  1  0.97346200  0.36529700  0.33598300  1.0
  O  O8  1  0.56178800  0.56178800  0.62583700  1.0
  O  O9  1  0.02303600  0.63775500  0.66907900  1.0
  O  O10  1  0.36529700  0.97346200  0.33598300  1.0
  O  O11  1  0.68926500  0.30706100  0.99238300  1.0
  O  O12  1  0.30706100  0.68926500  0.99238300  1.0
  F  F13  1  0.43691500  0.43691500  0.37178200  1.0
  F  F14  1  0.10516900  0.10516900  0.70834900  1.0
  F  F15  1  0.77071100  0.77071100  0.04633300  1.0
  F  F16  1  0.22534100  0.22534100  0.96634900  1.0
  F  F17  1  0.90496000  0.90496000  0.29058900  1.0

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