Co3(OF2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849985 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Co3(OF2)2

MP-ID

mp-849985

Elements

Sites

Density

4.6403

g/cm³

Volume

203.82

Å³

Cell a

4.6521

Cell b

5.6083

Cell c

7.8199

α Angle

92.53

β Angle

90.00

γ Angle

90.15

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
22.24	3.9973	1.5	(1,0,-1)
27.08	3.2927	98.1	(1,-1,1)
27.14	3.2858	100.0	(1,1,-1)
29.87	2.9917	1.5	(1,0,-2)
34.44	2.6045	29.0	(1,-1,-2)
34.44	2.6041	30.4	(0,0,3)
34.49	2.6007	30.4	(0,2,1)
34.49	2.6006	30.2	(1,1,2)
38.71	2.3260	7.3	(2,0,0)
38.72	2.3257	9.3	(0,2,-2)
39.66	2.2725	10.3	(1,-2,-1)
39.66	2.2725	7.9	(1,0,-3)
39.67	2.2722	8.5	(1,0,3)
39.75	2.2677	8.8	(1,2,1)
42.02	2.1503	1.2	(2,-1,0)
42.32	2.1355	1.1	(1,-1,3)
43.46	2.0822	1.6	(2,-1,1)
43.47	2.0820	2.2	(1,-2,2)
43.54	2.0787	3.3	(2,1,-1)
43.54	2.0785	2.7	(1,2,-2)
45.04	2.0128	1.2	(1,-2,-2)
45.38	1.9984	1.8	(2,0,2)
48.02	1.8947	1.2	(2,1,-2)
50.14	1.8194	1.2	(0,1,4)

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Energy Properties

Formation Energy/atom

-1.79936

eV/atom

Energy/atom

-6.12763

eV/atom

Energy above Hull

0.1189

eV/atom

Uncorrected Energy

-5.2236

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

1.6809

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0586

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098410

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

0.370

Family

F-rich Multi-Component

Matrix Element

F · 0.444

Related Tasks

Related computation task IDs (2)

aaabzogv aaadxptx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849985

Reference Citation

The crystal structure and related material properties of Co3(OF2)2 were obtained from the Materials Project database (MP-ID: mp-849985, 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(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65210500
_cell_length_b   5.60830953
_cell_length_c   7.81991584
_cell_angle_alpha   92.53352513
_cell_angle_beta   90.00180975
_cell_angle_gamma   90.15122081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3(OF2)2
_chemical_formula_sum   'Co6 O4 F8'
_cell_volume   203.82494164
_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  0.54651000  0.32424000  0.82354300  1.0
  Co  Co1  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.45349000  0.67576000  0.17645700  1.0
  Co  Co3  1  0.99627600  0.15992100  0.15112000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.00372400  0.84007900  0.84888000  1.0
  O  O6  1  0.20088200  0.86297200  0.07263200  1.0
  O  O7  1  0.28927200  0.69580400  0.40818900  1.0
  O  O8  1  0.71072800  0.30419600  0.59181100  1.0
  O  O9  1  0.79911800  0.13702800  0.92736800  1.0
  F  F10  1  0.19650800  0.20132600  0.38944000  1.0
  F  F11  1  0.21327900  0.52794500  0.74109100  1.0
  F  F12  1  0.30907900  0.36907800  0.06226000  1.0
  F  F13  1  0.30419900  0.04258500  0.73061600  1.0
  F  F14  1  0.69580100  0.95741500  0.26938400  1.0
  F  F15  1  0.69092100  0.63092200  0.93774000  1.0
  F  F16  1  0.80349200  0.79867400  0.61056000  1.0
  F  F17  1  0.78672100  0.47205500  0.25890900  1.0

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