Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-782656 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-782656

Elements

Sites

Density

4.6262

g/cm³

Volume

274.03

Å³

Cell a

5.6449

Cell b

5.6449

Cell c

9.0672

α Angle

86.54

β Angle

86.54

γ Angle

72.01

Space Group

C2/m

Point Group

2/m

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
21.18	4.1950	1.2	(1,1,1)
26.73	3.3353	96.9	(1,1,2)
26.87	3.3183	100.0	(1,-1,0)
32.43	2.7608	1.4	(2,1,0)
34.61	2.5918	53.0	(2,1,-1)
34.78	2.5796	49.6	(1,0,-3)
35.33	2.5408	1.4	(2,0,-1)
38.26	2.3524	17.0	(2,0,2)
39.58	2.2770	10.1	(2,2,0)
39.83	2.2633	14.5	(2,0,-2)
39.88	2.2605	8.5	(0,0,4)
40.43	2.2310	1.6	(1,-1,3)
42.90	2.1084	5.2	(2,1,3)
43.08	2.0997	5.2	(2,-1,1)
43.34	2.0878	1.6	(1,1,4)
46.07	1.9703	1.5	(2,1,-3)
46.29	1.9612	1.5	(2,0,-3)
51.73	1.7671	1.8	(2,0,4)
52.06	1.7566	1.5	(3,2,0)
52.34	1.7481	28.7	(3,2,1)
52.62	1.7394	30.2	(3,0,-1)
52.70	1.7369	26.5	(1,0,5)
52.74	1.7357	28.9	(2,-1,-3)
54.16	1.6935	3.0	(2,1,-4)

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Energy Properties

Formation Energy/atom

-1.92405

eV/atom

Energy/atom

-6.08381

eV/atom

Energy above Hull

0.1000

eV/atom

Uncorrected Energy

-5.1923

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

1.6063

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.102180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9458

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.425

Family

F-rich Multi-Component

Matrix Element

F · 0.500

Related Tasks

Related computation task IDs (3)

aaabuopf aaadadqv aaadryfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782656

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-782656, 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_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64493839
_cell_length_b   5.64493839
_cell_length_c   9.06721260
_cell_angle_alpha   86.53705267
_cell_angle_beta   86.53705267
_cell_angle_gamma   72.00590845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co8 O4 F12'
_cell_volume   274.03064329
_cell_formula_units_Z   4
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  0.89303100  0.89303100  0.60246400  1.0
  Co  Co1  1  0.64162700  0.64162700  0.88253600  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.25565200  0.25565200  0.76789100  1.0
  Co  Co4  1  0.74434800  0.74434800  0.23210900  1.0
  Co  Co5  1  0.10696900  0.10696900  0.39753600  1.0
  Co  Co6  1  0.35837300  0.35837300  0.11746400  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.78134500  0.21865500  0.50000000  1.0
  O  O9  1  0.22423000  0.22423000  0.96874600  1.0
  O  O10  1  0.77577000  0.77577000  0.03125400  1.0
  O  O11  1  0.21865500  0.78134500  0.50000000  1.0
  F  F12  1  0.94758000  0.56783900  0.73999600  1.0
  F  F13  1  0.56783900  0.94758000  0.73999600  1.0
  F  F14  1  0.47900100  0.47900100  0.73063700  1.0
  F  F15  1  0.96922800  0.96922800  0.23198000  1.0
  F  F16  1  0.72648100  0.72648100  0.46004100  1.0
  F  F17  1  0.27351900  0.27351900  0.53995900  1.0
  F  F18  1  0.03077200  0.03077200  0.76802000  1.0
  F  F19  1  0.52099900  0.52099900  0.26936300  1.0
  F  F20  1  0.69583800  0.30416200  0.00000000  1.0
  F  F21  1  0.43216100  0.05242000  0.26000400  1.0
  F  F22  1  0.05242000  0.43216100  0.26000400  1.0
  F  F23  1  0.30416200  0.69583800  0.00000000  1.0

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