Co6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780856 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co6O7F5

MP-ID

mp-780856

Elements

Sites

Density

4.9994

g/cm³

Volume

186.20

Å³

Cell a

4.6332

Cell b

4.6332

Cell c

8.7489

α Angle

90.00

β Angle

90.00

γ Angle

97.51

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.11	8.7489	1.0	(0,0,1)
21.85	4.0670	1.7	(1,0,1)
25.57	3.4838	100.0	(1,-1,0)
29.24	3.0545	79.4	(1,1,0)
32.87	2.7252	1.3	(1,-1,2)
36.50	2.4620	83.8	(1,0,3)
39.23	2.2967	19.2	(2,0,0)
40.33	2.2362	11.8	(1,-1,3)
41.60	2.1709	6.0	(2,-1,0)
42.88	2.1093	10.2	(1,1,3)
42.92	2.1070	2.3	(2,-1,1)
44.56	2.0335	1.1	(2,0,2)
46.46	1.9546	4.0	(2,1,0)
46.71	1.9446	1.5	(2,-1,2)
52.54	1.7419	14.6	(2,-2,0)
52.55	1.7414	58.0	(2,-1,3)
56.69	1.6236	41.9	(2,1,3)
60.63	1.5272	12.0	(2,2,0)
61.26	1.5132	7.4	(3,-1,0)
62.06	1.4955	1.5	(2,-2,3)
63.84	1.4582	12.4	(0,0,6)
66.89	1.3987	7.2	(3,1,0)
69.31	1.3557	34.7	(3,0,3)
69.94	1.3451	9.2	(1,-1,6)

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Energy Properties

Formation Energy/atom

-1.49495

eV/atom

Energy/atom

-6.32879

eV/atom

Energy above Hull

0.1061

eV/atom

Uncorrected Energy

-5.3873

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

1.8883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9915

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059030

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

0.345

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabzmjz aaaeaket

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780856

Reference Citation

The crystal structure and related material properties of Co6O7F5 were obtained from the Materials Project database (MP-ID: mp-780856, 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   4.63322726
_cell_length_b   4.63322726
_cell_length_c   8.74889500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.51407898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O7F5
_chemical_formula_sum   'Co6 O7 F5'
_cell_volume   186.19795817
_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  0.99139100  0.00860900  0.65760100  1.0
  Co  Co1  1  0.99139100  0.00860900  0.34239900  1.0
  Co  Co2  1  0.99980100  0.00019900  0.00000000  1.0
  Co  Co3  1  0.53665500  0.46334500  0.50000000  1.0
  Co  Co4  1  0.49342100  0.50657900  0.83115900  1.0
  Co  Co5  1  0.49342100  0.50657900  0.16884100  1.0
  O  O6  1  0.81987700  0.18012300  0.50000000  1.0
  O  O7  1  0.30858200  0.30309200  0.33811900  1.0
  O  O8  1  0.30858200  0.30309200  0.66188100  1.0
  O  O9  1  0.30892800  0.31426500  0.00000000  1.0
  O  O10  1  0.68573500  0.69107200  0.00000000  1.0
  O  O11  1  0.69690800  0.69141800  0.66188100  1.0
  O  O12  1  0.69690800  0.69141800  0.33811900  1.0
  F  F13  1  0.81163400  0.18836600  0.81868200  1.0
  F  F14  1  0.81163400  0.18836600  0.18131800  1.0
  F  F15  1  0.17609900  0.82390100  0.50000000  1.0
  F  F16  1  0.18451600  0.81548400  0.82031200  1.0
  F  F17  1  0.18451600  0.81548400  0.17968800  1.0

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