Co3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761274 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Co3(O2F)2

MP-ID

mp-761274

Elements

Sites

Density

4.9565

g/cm³

Volume

186.80

Å³

Cell a

4.6187

Cell b

5.4956

Cell c

7.4483

α Angle

84.55

β Angle

86.24

γ Angle

83.78

Space Group

Point Group

Crystal System

Triclinic

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
19.36	4.5843	2.2	(1,0,0)
19.37	4.5826	2.2	(0,1,1)
25.77	3.4571	100.0	(1,1,1)
29.18	3.0609	84.0	(1,-1,-1)
36.09	2.4885	24.4	(1,1,-2)
36.17	2.4837	24.1	(0,2,-1)
36.41	2.4677	22.8	(0,0,3)
36.47	2.4635	22.5	(1,-1,2)
37.33	2.4088	1.2	(1,2,1)
39.31	2.2922	9.4	(2,0,0)
39.32	2.2913	9.2	(0,2,2)
39.97	2.2558	8.8	(1,2,-1)
40.54	2.2254	8.1	(1,0,3)
41.88	2.1572	4.1	(2,1,1)
41.89	2.1567	4.0	(1,2,2)
42.57	2.1239	5.5	(1,0,-3)
42.69	2.1182	5.5	(1,-2,1)
46.39	1.9574	2.2	(2,-1,-1)
46.40	1.9569	2.2	(1,-2,-2)
52.24	1.7512	13.8	(2,2,-1)
52.30	1.7493	13.7	(1,3,0)
52.94	1.7296	13.8	(1,1,4)
52.97	1.7286	13.5	(2,2,2)
52.98	1.7283	13.7	(2,0,3)

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Energy Properties

Formation Energy/atom

-1.38536

eV/atom

Energy/atom

-6.38772

eV/atom

Energy above Hull

0.1100

eV/atom

Uncorrected Energy

-5.4337

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.6127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

40.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8462

smaller = more stable mixing

VEC

5.889

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

0.376

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (1)

aaadzzlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761274

Reference Citation

The crystal structure and related material properties of Co3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-761274, 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(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61867300
_cell_length_b   5.49562884
_cell_length_c   7.44831559
_cell_angle_alpha   84.55207960
_cell_angle_beta   86.23893101
_cell_angle_gamma   83.78229101
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(O2F)2
_chemical_formula_sum   'Co6 O8 F4'
_cell_volume   186.80340432
_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  0.52842100  0.51633200  0.00981300  1.0
  Co  Co1  1  0.54532500  0.20148900  0.34882800  1.0
  Co  Co2  1  0.49382900  0.82730500  0.66257900  1.0
  Co  Co3  1  0.99299400  0.32932600  0.66045600  1.0
  Co  Co4  1  0.98228800  0.66251800  0.32773300  1.0
  Co  Co5  1  0.98653200  0.98023400  0.00076300  1.0
  O  O6  1  0.81740800  0.38916500  0.43210200  1.0
  O  O7  1  0.80570500  0.69532300  0.11433900  1.0
  O  O8  1  0.68773200  0.52942400  0.76894500  1.0
  O  O9  1  0.69555700  0.20748000  0.10248200  1.0
  O  O10  1  0.69964800  0.87800100  0.43319400  1.0
  O  O11  1  0.31254600  0.13621600  0.56183700  1.0
  O  O12  1  0.30578800  0.46664600  0.23251000  1.0
  O  O13  1  0.30295800  0.78809400  0.90031200  1.0
  F  F14  1  0.79693800  0.02329000  0.76697700  1.0
  F  F15  1  0.17959100  0.94427200  0.23603000  1.0
  F  F16  1  0.17884600  0.28348300  0.89126200  1.0
  F  F17  1  0.18789400  0.64140200  0.54983900  1.0

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