Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761020 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-761020

Elements

Sites

Density

4.6770

g/cm³

Volume

271.06

Å³

Cell a

5.6146

Cell b

5.6146

Cell c

10.1548

α Angle

70.45

β Angle

70.45

γ Angle

67.70

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
26.26	3.3940	100.0	(1,1,-1)
27.95	3.1921	85.1	(1,1,3)
30.04	2.9748	1.4	(1,0,3)
34.55	2.5958	54.5	(2,0,1)
34.57	2.5945	55.0	(1,-1,2)
38.69	2.3271	7.8	(2,2,2)
38.76	2.3234	7.6	(0,0,4)
39.17	2.2999	16.9	(2,0,-1)
40.38	2.2339	17.6	(2,0,3)
41.62	2.1697	1.1	(2,1,4)
42.36	2.1338	3.0	(2,2,0)
42.40	2.1316	3.0	(1,1,-3)
44.60	2.0315	1.4	(2,2,4)
44.65	2.0297	1.3	(1,1,5)
48.71	1.8695	2.0	(2,1,5)
51.87	1.7626	34.3	(3,1,0)
51.91	1.7614	33.9	(2,0,-3)
53.81	1.7036	23.9	(3,1,4)
53.85	1.7025	24.6	(2,0,5)
54.04	1.6970	19.1	(2,2,-2)
54.33	1.6885	1.4	(3,2,4)
56.99	1.6158	1.0	(2,1,6)
57.77	1.5960	14.1	(2,2,6)
57.97	1.5909	1.1	(1,0,6)

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Energy Properties

Formation Energy/atom

-1.93976

eV/atom

Energy/atom

-6.09951

eV/atom

Energy above Hull

0.0843

eV/atom

Uncorrected Energy

-5.2080

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

1.8087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8673

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014270

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

0.435

Family

F-rich Multi-Component

Matrix Element

F · 0.500

Related Tasks

Related computation task IDs (2)

aaabzbsq aaadwpyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761020

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-761020, 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_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61457836
_cell_length_b   5.61457836
_cell_length_c   10.15479898
_cell_angle_alpha   70.44611164
_cell_angle_beta   70.44611164
_cell_angle_gamma   67.69860746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co8 O4 F12'
_cell_volume   271.05510220
_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  0.61716300  0.13275300  0.25356200  1.0
  Co  Co1  1  0.38283700  0.86724700  0.74643800  1.0
  Co  Co2  1  0.76005700  0.76005700  0.01818600  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co5  1  0.13275300  0.61716300  0.25356200  1.0
  Co  Co6  1  0.86724700  0.38283700  0.74643800  1.0
  Co  Co7  1  0.23994300  0.23994300  0.98181400  1.0
  O  O8  1  0.42647600  0.42647600  0.35153800  1.0
  O  O9  1  0.57352400  0.57352400  0.64846200  1.0
  O  O10  1  0.83107700  0.83107700  0.15523600  1.0
  O  O11  1  0.16892300  0.16892300  0.84476400  1.0
  F  F12  1  0.39763000  0.89643200  0.40025600  1.0
  F  F13  1  0.31914500  0.31914500  0.14169600  1.0
  F  F14  1  0.92586800  0.92586800  0.34764100  1.0
  F  F15  1  0.68085500  0.68085500  0.85830400  1.0
  F  F16  1  0.35820800  0.85161700  0.09681200  1.0
  F  F17  1  0.60237000  0.10356800  0.59974400  1.0
  F  F18  1  0.85161700  0.35820800  0.09681200  1.0
  F  F19  1  0.14838300  0.64179200  0.90318800  1.0
  F  F20  1  0.89643200  0.39763000  0.40025600  1.0
  F  F21  1  0.64179200  0.14838300  0.90318800  1.0
  F  F22  1  0.07413200  0.07413200  0.65235900  1.0
  F  F23  1  0.10356800  0.60237000  0.59974400  1.0

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