Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758692 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-758692

Elements

Sites

Density

4.5922

g/cm³

Volume

138.03

Å³

Cell a

4.6901

Cell b

4.6900

Cell c

6.2873

α Angle

89.98

β Angle

89.98

γ Angle

93.56

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
26.07	3.4176	100.0	(1,-1,0)
27.78	3.2119	79.5	(1,1,0)
31.27	2.8609	1.8	(1,1,1)
31.28	2.8597	1.8	(1,1,-1)
34.36	2.6102	27.3	(0,1,2)
34.36	2.6102	27.3	(1,0,2)
34.37	2.6093	27.3	(1,0,-2)
34.37	2.6093	27.3	(0,1,-2)
38.46	2.3405	6.9	(2,0,0)
38.46	2.3405	6.9	(0,2,0)
38.93	2.3137	8.2	(1,-1,-2)
38.93	2.3137	8.2	(1,-1,2)
40.13	2.2472	9.8	(1,1,2)
40.15	2.2460	9.8	(1,1,-2)
42.08	2.1474	3.0	(2,-1,0)
42.08	2.1474	3.0	(1,-2,0)
46.74	1.9436	2.5	(1,2,1)
46.74	1.9436	2.5	(2,1,1)
46.75	1.9430	2.5	(2,1,-1)
46.75	1.9430	2.5	(1,2,-1)
51.54	1.7733	17.3	(1,-2,-2)
51.54	1.7733	17.3	(2,-1,2)
51.55	1.7730	17.3	(2,-1,-2)
51.55	1.7730	17.3	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.97085

eV/atom

Energy/atom

-6.13060

eV/atom

Energy above Hull

0.0532

eV/atom

Uncorrected Energy

-5.2391

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

1.3406

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0037

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043500

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

0.456

Family

F-rich Multi-Component

Matrix Element

F · 0.500

Related Tasks

Related computation task IDs (4)

aaacwquh aaadqeen aaadulnb aaaepmnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758692

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-758692, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69005426
_cell_length_b   4.69003168
_cell_length_c   6.28725020
_cell_angle_alpha   89.97850010
_cell_angle_beta   89.97982622
_cell_angle_gamma   93.55509734
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co4 O2 F6'
_cell_volume   138.03136364
_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  0.49951600  0.49960700  0.25159000  1.0
  Co  Co1  1  0.49995200  0.50003600  0.74855600  1.0
  Co  Co2  1  0.03638400  0.03641600  0.49967600  1.0
  Co  Co3  1  0.96581700  0.96570900  0.99988900  1.0
  O  O4  1  0.30798100  0.30793300  0.50018500  1.0
  O  O5  1  0.69048600  0.69051800  0.00026900  1.0
  F  F6  1  0.27931800  0.27932300  0.00028000  1.0
  F  F7  1  0.72056100  0.72054400  0.49994800  1.0
  F  F8  1  0.19348300  0.80646700  0.25070800  1.0
  F  F9  1  0.19340200  0.80668100  0.74910400  1.0
  F  F10  1  0.80644800  0.19345200  0.25068600  1.0
  F  F11  1  0.80665300  0.19331400  0.74910800  1.0

Get direct link