Co3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760923 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Co3(O2F)2

MP-ID

mp-760923

Elements

Sites

Density

5.0532

g/cm³

Volume

183.23

Å³

Cell a

4.5725

Cell b

5.4130

Cell c

7.4885

α Angle

84.46

β Angle

85.33

γ Angle

84.82

Space Group

P-1

Point Group

-1

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
11.91	7.4334	1.1	(0,0,1)
22.18	4.0084	1.8	(1,0,1)
26.07	3.4178	100.0	(1,1,1)
29.34	3.0438	85.9	(1,-1,-1)
32.41	2.7623	1.4	(1,1,2)
36.23	2.4792	26.9	(1,-1,2)
36.25	2.4778	26.4	(0,0,3)
36.60	2.4555	22.2	(0,2,-1)
36.66	2.4512	21.7	(1,1,-2)
37.47	2.4000	2.3	(1,2,0)
38.00	2.3678	1.8	(1,2,1)
39.61	2.2754	9.2	(0,2,2)
39.69	2.2708	9.2	(2,0,0)
40.16	2.2455	8.3	(1,0,3)
40.86	2.2084	6.3	(1,2,-1)
41.89	2.1567	1.1	(2,1,0)
42.33	2.1354	1.7	(1,2,2)
42.39	2.1325	1.7	(2,1,1)
42.76	2.1146	5.6	(1,-2,1)
42.84	2.1110	5.5	(1,0,-3)
44.99	2.0151	1.3	(2,1,-1)
46.39	1.9574	2.8	(2,1,2)
46.67	1.9464	2.0	(1,-2,-2)
46.72	1.9442	2.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-1.33611

eV/atom

Energy/atom

-6.33847

eV/atom

Energy above Hull

0.1593

eV/atom

Uncorrected Energy

-5.3845

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.6377

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056370

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

0.344

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzbgn aaaeafaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760923

Reference Citation

The crystal structure and related material properties of Co3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-760923, 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_Co3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57248300
_cell_length_b   5.41296733
_cell_length_c   7.48844504
_cell_angle_alpha   84.46238022
_cell_angle_beta   85.33103005
_cell_angle_gamma   84.81758163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(O2F)2
_chemical_formula_sum   'Co6 O8 F4'
_cell_volume   183.23061169
_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  0.45844100  0.13988200  0.81813700  1.0
  Co  Co1  1  0.54155900  0.86011800  0.18186300  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.99081200  0.32436600  0.16578600  1.0
  Co  Co5  1  0.00918800  0.67563400  0.83421400  1.0
  O  O6  1  0.82285100  0.04223300  0.28074500  1.0
  O  O7  1  0.69229100  0.19883400  0.60149600  1.0
  O  O8  1  0.69621700  0.87467100  0.93524800  1.0
  O  O9  1  0.69535900  0.53600600  0.27103400  1.0
  O  O10  1  0.30770900  0.80116600  0.39850400  1.0
  O  O11  1  0.30378300  0.12532900  0.06475200  1.0
  O  O12  1  0.30464100  0.46399400  0.72896600  1.0
  O  O13  1  0.17714900  0.95776700  0.71925500  1.0
  F  F14  1  0.80802200  0.71811300  0.58761900  1.0
  F  F15  1  0.80900300  0.38222500  0.92734500  1.0
  F  F16  1  0.19099700  0.61777500  0.07265500  1.0
  F  F17  1  0.19197800  0.28188700  0.41238100  1.0

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