Co3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759921 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Co3(O2F)2

MP-ID

mp-759921

Elements

Sites

Density

4.9843

g/cm³

Volume

185.76

Å³

Cell a

5.4401

Cell b

5.4536

Cell c

6.8192

α Angle

74.84

β Angle

74.57

γ Angle

77.30

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
17.13	5.1753	1.6	(1,0,0)
26.19	3.4020	100.0	(1,-1,0)
29.20	3.0585	89.0	(1,1,2)
29.77	3.0008	1.1	(1,-1,-1)
35.93	2.4994	27.4	(0,1,-2)
36.05	2.4914	24.9	(1,0,-2)
36.10	2.4880	26.8	(1,2,0)
36.20	2.4816	24.8	(2,1,0)
39.60	2.2756	9.5	(2,0,2)
39.65	2.2733	9.2	(0,2,2)
40.17	2.2450	8.3	(0,2,-1)
40.37	2.2345	7.2	(2,0,-1)
41.33	2.1844	1.5	(1,-2,0)
41.42	2.1800	3.5	(2,-1,0)
42.24	2.1394	6.1	(0,0,3)
42.50	2.1273	1.7	(2,-1,1)
42.52	2.1260	5.9	(2,2,1)
42.53	2.1259	1.6	(1,-2,-1)
45.00	2.0144	1.5	(1,-2,1)
46.48	1.9537	2.0	(2,1,3)
46.51	1.9526	2.1	(1,2,3)
48.29	1.8847	1.8	(1,-2,-2)
51.62	1.7708	1.4	(0,3,1)
52.73	1.7359	14.6	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.38595

eV/atom

Energy/atom

-6.38831

eV/atom

Energy above Hull

0.1094

eV/atom

Uncorrected Energy

-5.4343

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.2535

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.086130

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

0.377

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzbin aaadxsgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759921

Reference Citation

The crystal structure and related material properties of Co3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-759921, 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   5.44007000
_cell_length_b   5.45362842
_cell_length_c   6.81921163
_cell_angle_alpha   74.83508773
_cell_angle_beta   74.57289770
_cell_angle_gamma   77.30492708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(O2F)2
_chemical_formula_sum   'Co6 O8 F4'
_cell_volume   185.76430314
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.20312300  0.12648100  0.33222000  1.0
  Co  Co3  1  0.17795200  0.16775800  0.82768200  1.0
  Co  Co4  1  0.82204800  0.83224200  0.17231800  1.0
  Co  Co5  1  0.79687700  0.87351900  0.66778000  1.0
  O  O6  1  0.40691300  0.38634200  0.29818900  1.0
  O  O7  1  0.71835000  0.74180700  0.96359800  1.0
  O  O8  1  0.06940900  0.06576900  0.62693500  1.0
  O  O9  1  0.28165000  0.25819300  0.03640200  1.0
  O  O10  1  0.59308700  0.61365800  0.70181100  1.0
  O  O11  1  0.93059100  0.93423100  0.37306500  1.0
  O  O12  1  0.48142500  0.83905800  0.33684900  1.0
  O  O13  1  0.51857500  0.16094200  0.66315100  1.0
  F  F14  1  0.17930300  0.79982200  0.01022900  1.0
  F  F15  1  0.87054300  0.45629200  0.33465200  1.0
  F  F16  1  0.82069700  0.20017800  0.98977100  1.0
  F  F17  1  0.12945700  0.54370800  0.66534800  1.0

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