Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760921 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-760921

Elements

Sites

Density

4.6260

g/cm³

Volume

274.04

Å³

Cell a

4.7354

Cell b

4.7354

Cell c

12.2367

α Angle

90.00

β Angle

90.00

γ Angle

92.91

Space Group

Amm2

Point Group

mm2

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
20.13	4.4113	1.1	(1,0,1)
25.96	3.4323	96.3	(1,-1,0)
27.34	3.2624	87.7	(1,1,0)
28.31	3.1523	1.3	(1,1,1)
34.93	2.5686	100.0	(1,0,4)
38.05	2.3647	15.6	(2,0,0)
39.46	2.2837	16.1	(1,-1,4)
40.42	2.2315	16.4	(1,1,4)
41.84	2.1593	6.0	(2,-1,0)
43.66	2.0733	4.1	(2,1,0)
44.31	2.0442	3.6	(2,1,1)
46.23	1.9637	2.6	(2,1,2)
49.30	1.8483	1.6	(2,1,3)
51.83	1.7641	62.7	(2,-1,4)
53.38	1.7163	48.0	(2,1,4)
53.39	1.7162	19.7	(2,-2,0)
56.41	1.6312	12.8	(2,2,0)
60.53	1.5296	16.8	(0,0,8)
60.66	1.5266	1.0	(3,0,2)
61.00	1.5188	10.3	(3,-1,0)
63.10	1.4733	6.1	(3,1,0)
64.77	1.4394	1.7	(2,2,4)
66.75	1.4013	37.4	(3,0,4)
66.98	1.3971	11.0	(1,-1,8)

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Energy Properties

Formation Energy/atom

-1.60693

eV/atom

Energy/atom

-5.76669

eV/atom

Energy above Hull

0.4171

eV/atom

Uncorrected Energy

-4.8752

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

2.5841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5888

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002150

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

0.291

Family

F-rich Multi-Component

Matrix Element

F · 0.500

Related Tasks

Related computation task IDs (2)

aaabzbhk aaadwrck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760921

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-760921, 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   4.73540250
_cell_length_b   4.73540250
_cell_length_c   12.23669600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.90879035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co8 O4 F12'
_cell_volume   274.04258523
_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  0.95976400  0.95976400  0.00000000  1.0
  Co  Co1  1  0.02255800  0.02255800  0.24946900  1.0
  Co  Co2  1  0.02417000  0.02417000  0.50000000  1.0
  Co  Co3  1  0.02255800  0.02255800  0.75053100  1.0
  Co  Co4  1  0.49226900  0.49226900  0.12487700  1.0
  Co  Co5  1  0.48873600  0.48873600  0.62556400  1.0
  Co  Co6  1  0.48873600  0.48873600  0.37443600  1.0
  Co  Co7  1  0.49226900  0.49226900  0.87512300  1.0
  O  O8  1  0.31854700  0.31854700  0.24849400  1.0
  O  O9  1  0.31854700  0.31854700  0.75150600  1.0
  O  O10  1  0.31653300  0.31653300  0.50000000  1.0
  O  O11  1  0.66339400  0.66339400  0.00000000  1.0
  F  F12  1  0.78980800  0.19366800  0.12529800  1.0
  F  F13  1  0.81299100  0.20442400  0.62183900  1.0
  F  F14  1  0.81299100  0.20442400  0.37816100  1.0
  F  F15  1  0.78980800  0.19366800  0.87470200  1.0
  F  F16  1  0.27767600  0.27767600  0.00000000  1.0
  F  F17  1  0.70616600  0.70616600  0.25147900  1.0
  F  F18  1  0.70012600  0.70012600  0.50000000  1.0
  F  F19  1  0.70616600  0.70616600  0.74852100  1.0
  F  F20  1  0.19366800  0.78980800  0.12529800  1.0
  F  F21  1  0.20442400  0.81299100  0.62183900  1.0
  F  F22  1  0.20442400  0.81299100  0.37816100  1.0
  F  F23  1  0.19366800  0.78980800  0.87470200  1.0

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