Co6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760351 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Co6O7F5

MP-ID

mp-760351

Elements

Sites

Density

5.2394

g/cm³

Volume

177.67

Å³

Cell a

4.4579

Cell b

4.4579

Cell c

8.9550

α Angle

89.87

β Angle

89.87

γ Angle

86.73

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
27.52	3.2409	100.0	(1,1,0)
29.17	3.0610	96.5	(1,-1,0)
36.20	2.4814	61.8	(1,0,3)
36.27	2.4767	56.6	(1,0,-3)
40.54	2.2253	19.1	(2,0,0)
41.05	2.1989	8.1	(1,1,3)
41.18	2.1923	8.0	(1,1,-3)
42.29	2.1371	14.7	(1,-1,3)
44.47	2.0374	3.6	(2,1,0)
45.56	1.9911	1.1	(2,0,-2)
45.64	1.9879	1.2	(2,1,1)
45.70	1.9854	3.7	(2,1,-1)
46.66	1.9465	4.0	(2,-1,0)
49.07	1.8564	1.5	(2,1,2)
54.45	1.6850	30.5	(2,1,3)
54.61	1.6806	29.0	(2,1,-3)
56.41	1.6311	28.7	(2,-1,3)
56.46	1.6298	27.0	(2,-1,-3)
56.82	1.6204	17.8	(2,2,0)
60.49	1.5305	14.7	(2,-2,0)
62.20	1.4925	17.7	(0,0,6)
65.14	1.4321	10.4	(3,1,0)
67.70	1.3839	7.9	(3,-1,0)
68.89	1.3630	1.1	(3,1,-2)

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Energy Properties

Formation Energy/atom

-1.45730

eV/atom

Energy/atom

-6.29114

eV/atom

Energy above Hull

0.1438

eV/atom

Uncorrected Energy

-5.3496

eV/atom

Volume/atom

9.87

Å³

c/a Ratio

2.0088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.1255

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085130

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

0.320

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabzbnh aaadbwxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760351

Reference Citation

The crystal structure and related material properties of Co6O7F5 were obtained from the Materials Project database (MP-ID: mp-760351, 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_Co6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45788713
_cell_length_b   4.45788713
_cell_length_c   8.95494952
_cell_angle_alpha   89.87468808
_cell_angle_beta   89.87468808
_cell_angle_gamma   86.72888915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O7F5
_chemical_formula_sum   'Co6 O7 F5'
_cell_volume   177.66879101
_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  0.99217800  0.99777700  0.67609300  1.0
  Co  Co1  1  0.02395800  0.97604200  0.00000000  1.0
  Co  Co2  1  0.00222300  0.00782200  0.32390700  1.0
  Co  Co3  1  0.51845800  0.52788000  0.82885700  1.0
  Co  Co4  1  0.49726200  0.50273800  0.50000000  1.0
  Co  Co5  1  0.47212000  0.48154200  0.17114300  1.0
  O  O6  1  0.18453100  0.18313600  0.16224600  1.0
  O  O7  1  0.31164700  0.68835300  0.00000000  1.0
  O  O8  1  0.31747900  0.71102600  0.66861200  1.0
  O  O9  1  0.28897400  0.68252100  0.33138800  1.0
  O  O10  1  0.67819700  0.29690800  0.33284700  1.0
  O  O11  1  0.70309200  0.32180300  0.66715300  1.0
  O  O12  1  0.81686400  0.81546900  0.83775400  1.0
  F  F13  1  0.22558600  0.22888200  0.83477900  1.0
  F  F14  1  0.18997700  0.19650600  0.50786800  1.0
  F  F15  1  0.70284300  0.29715700  0.00000000  1.0
  F  F16  1  0.80349400  0.81002300  0.49213200  1.0
  F  F17  1  0.77111800  0.77441400  0.16522100  1.0

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