Co6O7F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760936 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Co6O7F5

MP-ID

mp-760936

Elements

Sites

Density

5.0503

g/cm³

Volume

184.32

Å³

Cell a

8.9450

Cell b

4.5367

Cell c

4.5543

α Angle

85.80

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
19.54	4.5421	1.6	(0,0,1)
26.77	3.3297	100.0	(0,1,1)
28.85	3.0942	89.9	(0,1,-1)
36.03	2.4926	52.3	(3,0,1)
36.08	2.4897	53.1	(3,1,0)
39.69	2.2711	9.0	(0,0,2)
39.85	2.2623	9.7	(0,2,0)
40.62	2.2213	15.5	(3,1,1)
42.09	2.1471	13.4	(3,1,-1)
43.25	2.0921	4.1	(0,1,2)
43.36	2.0869	3.4	(0,2,1)
46.01	1.9726	2.3	(0,1,-2)
46.12	1.9683	1.9	(0,2,-1)
50.52	1.8067	1.6	(3,0,2)
53.51	1.7126	29.8	(3,1,2)
53.60	1.7097	30.5	(3,2,1)
55.17	1.6649	16.6	(0,2,2)
55.89	1.6452	25.0	(3,1,-2)
55.98	1.6427	25.7	(3,2,-1)
59.77	1.5471	13.9	(0,2,-2)
62.28	1.4908	16.1	(6,0,0)
63.33	1.4685	4.2	(0,1,3)
63.56	1.4637	4.7	(0,3,1)
64.06	1.4536	1.4	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.48892

eV/atom

Energy/atom

-6.32276

eV/atom

Energy above Hull

0.1122

eV/atom

Uncorrected Energy

-5.3813

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

0.5092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.5742

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068220

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

0.341

Family

O-rich Multi-Component

Matrix Element

O · 0.389

Related Tasks

Related computation task IDs (2)

aaabzbic aaadzzsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760936

Reference Citation

The crystal structure and related material properties of Co6O7F5 were obtained from the Materials Project database (MP-ID: mp-760936, 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   8.94499100
_cell_length_b   4.53667300
_cell_length_c   4.55432801
_cell_angle_alpha   85.80115766
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co6O7F5
_chemical_formula_sum   'Co6 O7 F5'
_cell_volume   184.32084753
_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  0.17368300  0.98415200  0.99194900  1.0
  Co  Co1  1  0.82631700  0.98415200  0.99194900  1.0
  Co  Co2  1  0.50000000  0.01014100  0.96225400  1.0
  Co  Co3  1  0.00000000  0.48656700  0.49583700  1.0
  Co  Co4  1  0.32858800  0.51404900  0.52570900  1.0
  Co  Co5  1  0.67141200  0.51404900  0.52570900  1.0
  O  O6  1  0.33971600  0.81457800  0.80765800  1.0
  O  O7  1  0.66028400  0.81457800  0.80765800  1.0
  O  O8  1  0.83470500  0.30075700  0.69749700  1.0
  O  O9  1  0.16529500  0.30075700  0.69749700  1.0
  O  O10  1  0.50000000  0.31728100  0.69579100  1.0
  O  O11  1  0.16549300  0.68653200  0.31058400  1.0
  O  O12  1  0.83450700  0.68653200  0.31058400  1.0
  F  F13  1  0.00000000  0.78991500  0.79986100  1.0
  F  F14  1  0.50000000  0.71361100  0.30096400  1.0
  F  F15  1  0.00000000  0.17584300  0.18567300  1.0
  F  F16  1  0.34282400  0.20325300  0.19641300  1.0
  F  F17  1  0.65717600  0.20325300  0.19641300  1.0

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