Co3OF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-782663 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Co3OF5

MP-ID

mp-782663

Elements

Sites

Density

4.5773

g/cm³

Volume

208.81

Å³

Cell a

3.1272

Cell b

6.6770

Cell c

10.5401

α Angle

71.59

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
26.70	3.3385	99.5	(0,2,1)
26.74	3.3335	100.0	(0,0,3)
34.40	2.6069	56.1	(1,1,-1)
34.41	2.6062	56.4	(1,1,2)
38.13	2.3600	8.0	(0,2,-2)
38.17	2.3578	8.8	(0,2,4)
39.48	2.2823	18.5	(1,2,1)
39.51	2.2807	17.3	(1,0,3)
42.82	2.1117	3.1	(0,3,0)
42.85	2.1105	3.4	(0,3,3)
42.88	2.1092	3.0	(0,1,-4)
42.90	2.1080	3.3	(0,1,5)
46.51	1.9528	1.1	(1,0,4)
52.27	1.7501	31.0	(1,3,0)
52.29	1.7494	31.7	(1,3,3)
52.32	1.7486	31.1	(1,1,-4)
52.34	1.7480	31.4	(1,1,5)
54.42	1.6861	1.6	(1,2,-3)
55.01	1.6692	18.5	(0,4,2)
55.10	1.6667	17.0	(0,0,6)
59.08	1.5636	20.2	(2,0,0)
62.17	1.4931	4.5	(0,4,-1)
62.22	1.4920	5.0	(0,4,5)
62.23	1.4918	4.0	(0,2,-5)

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Energy Properties

Formation Energy/atom

-2.06637

eV/atom

Energy/atom

-6.05761

eV/atom

Energy above Hull

0.0634

eV/atom

Uncorrected Energy

-5.1786

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

3.3705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.095700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9617

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.501

Family

F-rich Multi-Component

Matrix Element

F · 0.556

Related Tasks

Related computation task IDs (2)

aaabzndc aaacykna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782663

Reference Citation

The crystal structure and related material properties of Co3OF5 were obtained from the Materials Project database (MP-ID: mp-782663, 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_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12716300
_cell_length_b   6.67698200
_cell_length_c   10.54007016
_cell_angle_alpha   71.58686889
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3OF5
_chemical_formula_sum   'Co6 O2 F10'
_cell_volume   208.80965279
_cell_formula_units_Z   2
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  0.00000000  0.02367000  0.99298600  1.0
  Co  Co1  1  0.50000000  0.47754300  0.00609500  1.0
  Co  Co2  1  0.00000000  0.32600500  0.34959500  1.0
  Co  Co3  1  0.50000000  0.17277100  0.65313900  1.0
  Co  Co4  1  0.50000000  0.83407300  0.33166800  1.0
  Co  Co5  1  0.00000000  0.66603500  0.66862500  1.0
  O  O6  1  0.00000000  0.29519700  0.00309200  1.0
  O  O7  1  0.50000000  0.26681000  0.46674400  1.0
  F  F8  1  0.00000000  0.70444000  0.00069100  1.0
  F  F9  1  0.00000000  0.03193500  0.32741800  1.0
  F  F10  1  0.50000000  0.39490900  0.21617900  1.0
  F  F11  1  0.50000000  0.93307900  0.12414300  1.0
  F  F12  1  0.00000000  0.64019700  0.33054800  1.0
  F  F13  1  0.00000000  0.36219500  0.66765500  1.0
  F  F14  1  0.50000000  0.06595300  0.85963100  1.0
  F  F15  1  0.50000000  0.73189000  0.53608500  1.0
  F  F16  1  0.50000000  0.60175100  0.80093700  1.0
  F  F17  1  0.00000000  0.97155000  0.66476800  1.0

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