Co3(O2F)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-780690 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Co3(O2F)2

MP-ID

mp-780690

Elements

Sites

Density

5.0429

g/cm³

Volume

183.61

Å³

Cell a

5.4465

Cell b

5.4465

Cell c

7.4249

α Angle

68.76

β Angle

68.76

γ Angle

67.93

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
19.54	4.5426	2.4	(1,0,1)
26.11	3.4130	100.0	(1,1,2)
29.35	3.0429	83.6	(1,-1,0)
36.30	2.4748	48.0	(2,1,0)
36.39	2.4692	48.0	(1,0,-2)
39.68	2.2713	19.1	(2,0,2)
40.37	2.2344	7.4	(2,2,1)
40.52	2.2263	7.5	(0,0,3)
42.41	2.1313	7.7	(2,1,3)
42.72	2.1167	11.0	(2,0,-1)
46.71	1.9446	4.0	(2,-1,1)
50.82	1.7967	1.1	(1,-1,3)
52.94	1.7297	29.3	(3,2,2)
53.12	1.7240	29.1	(1,0,4)
53.71	1.7065	15.0	(2,2,4)
56.69	1.6238	23.1	(3,0,0)
56.75	1.6222	23.1	(2,-1,-2)
60.89	1.5215	12.9	(2,-2,0)
62.39	1.4884	7.7	(3,1,4)
62.83	1.4791	1.1	(3,3,3)
63.05	1.4744	1.1	(1,1,5)
63.11	1.4732	14.4	(2,2,-2)
67.39	1.3896	7.6	(3,-1,2)
69.39	1.3544	5.1	(3,3,0)

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Energy Properties

Formation Energy/atom

-1.37692

eV/atom

Energy/atom

-6.37928

eV/atom

Energy above Hull

0.1184

eV/atom

Uncorrected Energy

-5.4253

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

1.3633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2851

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaabzmtn aaaeaiet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780690

Reference Citation

The crystal structure and related material properties of Co3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-780690, 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   5.44647453
_cell_length_b   5.44647453
_cell_length_c   7.42490839
_cell_angle_alpha   68.75557792
_cell_angle_beta   68.75557792
_cell_angle_gamma   67.93134252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(O2F)2
_chemical_formula_sum   'Co6 O8 F4'
_cell_volume   183.60516281
_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  0.67891700  0.67891700  0.85762900  1.0
  Co  Co1  1  0.65897100  0.65897100  0.32525600  1.0
  Co  Co2  1  0.33706700  0.33706700  0.65453200  1.0
  Co  Co3  1  0.33888000  0.33888000  0.17844300  1.0
  Co  Co4  1  0.99739000  0.99739000  0.49665400  1.0
  Co  Co5  1  0.99224800  0.99224800  0.99689600  1.0
  O  O6  1  0.96995100  0.36004300  0.33041600  1.0
  O  O7  1  0.64207400  0.03001200  0.66856000  1.0
  O  O8  1  0.44304600  0.44304600  0.37160600  1.0
  O  O9  1  0.76398400  0.76398400  0.04887200  1.0
  O  O10  1  0.36004300  0.96995100  0.33041600  1.0
  O  O11  1  0.03001200  0.64207400  0.66856000  1.0
  O  O12  1  0.69316000  0.30630300  0.00257200  1.0
  O  O13  1  0.30630300  0.69316000  0.00257200  1.0
  F  F14  1  0.57663300  0.57663300  0.61289000  1.0
  F  F15  1  0.88174200  0.88174200  0.30516500  1.0
  F  F16  1  0.22801100  0.22801100  0.95362300  1.0
  F  F17  1  0.10156900  0.10156900  0.69534000  1.0

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