Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850485 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-850485

Elements

Sites

Density

4.7037

g/cm³

Volume

269.52

Å³

Cell a

7.1144

Cell b

7.1144

Cell c

6.8186

α Angle

90.00

β Angle

90.00

γ Angle

128.65

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
26.14	3.4093	92.7	(0,0,2)
27.83	3.2060	87.2	(2,-2,0)
34.87	2.5727	100.0	(2,0,1)
38.55	2.3356	16.7	(2,-2,2)
39.41	2.2864	15.8	(1,1,2)
40.60	2.2220	14.0	(3,-1,0)
42.18	2.1423	5.5	(1,-1,3)
44.42	2.0395	4.4	(3,-3,1)
51.98	1.7591	61.7	(2,0,3)
53.78	1.7047	18.9	(0,0,4)
53.91	1.7009	53.7	(4,-2,1)
57.49	1.6030	14.7	(4,-4,0)
60.03	1.5411	17.1	(2,2,0)
61.62	1.5051	10.6	(2,-2,4)
64.20	1.4507	7.9	(4,-4,2)
66.59	1.4043	10.9	(2,2,2)
67.38	1.3898	40.7	(4,-2,3)
67.42	1.3890	11.7	(4,0,0)
69.50	1.3525	1.2	(3,-1,4)
73.64	1.2863	5.7	(4,0,2)
76.08	1.2510	1.1	(3,1,3)
78.06	1.2242	5.7	(2,0,5)
82.62	1.1678	6.6	(4,-4,4)
82.73	1.1666	5.3	(6,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.59726

eV/atom

Energy/atom

-5.75702

eV/atom

Energy above Hull

0.4268

eV/atom

Uncorrected Energy

-4.8655

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

0.9584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4560

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005400

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)

aaabzbds aaadwrso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850485

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-850485, 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   7.11435886
_cell_length_b   7.11435886
_cell_length_c   6.81863400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   128.65260768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co8 O4 F12'
_cell_volume   269.51978389
_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  0.62496500  0.87485800  0.75000000  1.0
  Co  Co1  1  0.12514200  0.37503500  0.75000000  1.0
  Co  Co2  1  0.12568100  0.87431900  0.75000000  1.0
  Co  Co3  1  0.37567100  0.62432900  0.25000000  1.0
  Co  Co4  1  0.87431900  0.12568100  0.25000000  1.0
  Co  Co5  1  0.62432900  0.37567100  0.75000000  1.0
  Co  Co6  1  0.87485800  0.62496500  0.25000000  1.0
  Co  Co7  1  0.37503500  0.12514200  0.25000000  1.0
  O  O8  1  0.46971200  0.53028800  0.75000000  1.0
  O  O9  1  0.78001300  0.21998700  0.75000000  1.0
  O  O10  1  0.53028800  0.46971200  0.25000000  1.0
  O  O11  1  0.21998700  0.78001300  0.25000000  1.0
  F  F12  1  0.97384800  0.02615200  0.75000000  1.0
  F  F13  1  0.62508600  0.87482300  0.05125200  1.0
  F  F14  1  0.12517700  0.37491400  0.05125200  1.0
  F  F15  1  0.87482300  0.62508600  0.94874800  1.0
  F  F16  1  0.37491400  0.12517700  0.94874800  1.0
  F  F17  1  0.62508600  0.87482300  0.44874800  1.0
  F  F18  1  0.12517700  0.37491400  0.44874800  1.0
  F  F19  1  0.02615200  0.97384800  0.25000000  1.0
  F  F20  1  0.27678500  0.72321500  0.75000000  1.0
  F  F21  1  0.72321500  0.27678500  0.25000000  1.0
  F  F22  1  0.87482300  0.62508600  0.55125200  1.0
  F  F23  1  0.37491400  0.12517700  0.55125200  1.0

Get direct link