Co3(OF2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763923 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Co3(OF2)2

MP-ID

mp-763923

Elements

Sites

Density

4.6580

g/cm³

Volume

203.05

Å³

Cell a

5.6209

Cell b

5.6209

Cell c

7.5128

α Angle

70.41

β Angle

70.41

γ Angle

69.58

Space Group

Point Group

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
18.93	4.6871	1.6	(1,0,1)
25.95	3.4331	100.0	(1,1,2)
27.82	3.2070	91.9	(1,-1,0)
34.87	2.5732	56.2	(2,1,0)
34.95	2.5675	54.1	(1,0,-2)
38.41	2.3436	16.9	(2,0,2)
39.27	2.2941	8.7	(2,2,1)
39.42	2.2860	8.4	(0,0,3)
40.66	2.2191	16.1	(2,0,-1)
41.91	2.1556	5.7	(2,1,3)
43.68	2.0724	1.2	(2,-1,0)
44.38	2.0413	6.8	(2,-1,1)
51.71	1.7677	33.2	(3,2,2)
51.89	1.7621	33.4	(1,0,4)
53.37	1.7165	21.2	(2,2,4)
53.89	1.7013	25.9	(3,0,0)
53.95	1.6997	25.3	(2,-1,-2)
57.47	1.6035	14.3	(2,-2,0)
59.13	1.5624	1.2	(3,0,3)
60.21	1.5369	17.8	(2,2,-2)
61.25	1.5134	11.7	(3,1,4)
64.10	1.4529	7.2	(3,-1,2)
65.67	1.4217	1.5	(3,-1,-1)
66.58	1.4046	5.6	(3,3,0)

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Energy Properties

Formation Energy/atom

-1.80570

eV/atom

Energy/atom

-6.13397

eV/atom

Energy above Hull

0.1126

eV/atom

Uncorrected Energy

-5.2300

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

1.3366

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.032%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9287

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.375

Family

F-rich Multi-Component

Matrix Element

F · 0.444

Related Tasks

Related computation task IDs (1)

aaacydtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763923

Reference Citation

The crystal structure and related material properties of Co3(OF2)2 were obtained from the Materials Project database (MP-ID: mp-763923, 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_Co3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62091644
_cell_length_b   5.62091644
_cell_length_c   7.51280301
_cell_angle_alpha   70.40577376
_cell_angle_beta   70.40577376
_cell_angle_gamma   69.57735258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(OF2)2
_chemical_formula_sum   'Co6 O4 F8'
_cell_volume   203.05414583
_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  0.67472700  0.64514000  0.83904700  1.0
  Co  Co1  1  0.64720700  0.68679900  0.33604900  1.0
  Co  Co2  1  0.31320100  0.35279300  0.66395100  1.0
  Co  Co3  1  0.35486000  0.32527300  0.16095300  1.0
  Co  Co4  1  0.01806400  0.98193600  0.50000000  1.0
  Co  Co5  1  0.01108400  0.98891600  0.00000000  1.0
  O  O6  1  0.35297000  0.99884400  0.32538700  1.0
  O  O7  1  0.00115600  0.64703000  0.67461300  1.0
  O  O8  1  0.72260900  0.27739100  0.00000000  1.0
  O  O9  1  0.31414200  0.68585800  0.00000000  1.0
  F  F10  1  0.96268500  0.37508300  0.33462200  1.0
  F  F11  1  0.62491700  0.03731500  0.66537800  1.0
  F  F12  1  0.55946000  0.57097800  0.63232900  1.0
  F  F13  1  0.90827300  0.90626900  0.30493200  1.0
  F  F14  1  0.23828500  0.22639300  0.96212700  1.0
  F  F15  1  0.42902200  0.44054000  0.36767100  1.0
  F  F16  1  0.77360700  0.76171500  0.03787300  1.0
  F  F17  1  0.09373100  0.09172700  0.69506800  1.0

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