Co2OF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780556 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Co2OF3

MP-ID

mp-780556

Elements

Sites

Density

4.5455

g/cm³

Volume

348.63

Å³

Cell a

4.7095

Cell b

5.6679

Cell c

13.3213

α Angle

78.99

β Angle

87.91

γ Angle

87.81

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
26.15	3.4074	100.0	(1,1,2)
27.47	3.2467	90.1	(1,-1,-2)
28.33	3.1499	1.3	(1,0,-3)
34.19	2.6224	29.0	(1,-1,3)
34.22	2.6202	29.0	(0,2,-1)
34.30	2.6141	27.3	(0,0,5)
34.31	2.6138	27.1	(1,1,-3)
38.27	2.3520	8.1	(2,0,0)
38.32	2.3491	7.9	(0,2,4)
38.91	2.3144	8.7	(1,0,5)
38.94	2.3127	8.7	(1,2,-1)
39.78	2.2660	8.5	(1,-2,1)
39.95	2.2566	7.5	(1,0,-5)
42.13	2.1450	2.9	(2,1,2)
42.16	2.1434	2.8	(1,2,4)
43.87	2.0636	2.6	(2,-1,-2)
43.91	2.0622	2.5	(1,-2,-4)
49.82	1.8304	1.1	(2,-1,-4)
51.49	1.7749	17.5	(2,0,5)
51.55	1.7729	17.5	(1,3,1)
51.59	1.7717	16.8	(1,1,7)
51.59	1.7715	16.8	(2,2,-1)
52.93	1.7298	13.7	(2,-2,1)
52.97	1.7285	13.7	(1,-3,-1)

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Energy Properties

Formation Energy/atom

-1.93098

eV/atom

Energy/atom

-6.09073

eV/atom

Energy above Hull

0.0930

eV/atom

Uncorrected Energy

-5.1992

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

2.8286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.6753

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.099460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9458

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

F-rich Multi-Component

Matrix Element

F · 0.500

Related Tasks

Related computation task IDs (1)

aaacynet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780556

Reference Citation

The crystal structure and related material properties of Co2OF3 were obtained from the Materials Project database (MP-ID: mp-780556, 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_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70945000
_cell_length_b   5.66789918
_cell_length_c   13.32128766
_cell_angle_alpha   78.98913348
_cell_angle_beta   87.90697405
_cell_angle_gamma   87.81308263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2OF3
_chemical_formula_sum   'Co10 O5 F15'
_cell_volume   348.62591790
_cell_formula_units_Z   5
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  0.48438800  0.51155300  0.00587900  1.0
  Co  Co1  1  0.50747000  0.69631800  0.39736000  1.0
  Co  Co2  1  0.48784200  0.30085200  0.60424100  1.0
  Co  Co3  1  0.49928700  0.10037100  0.19935500  1.0
  Co  Co4  1  0.53984000  0.88831700  0.78638600  1.0
  Co  Co5  1  0.99939700  0.19910000  0.40059300  1.0
  Co  Co6  1  0.97563000  0.41353600  0.80624500  1.0
  Co  Co7  1  0.99671100  0.60229500  0.20125900  1.0
  Co  Co8  1  0.02023800  0.78706900  0.59521400  1.0
  Co  Co9  1  0.00139900  0.00308300  0.99862900  1.0
  O  O10  1  0.70305200  0.96729000  0.66261600  1.0
  O  O11  1  0.70173700  0.58077400  0.86218900  1.0
  O  O12  1  0.70000500  0.78197600  0.25834500  1.0
  O  O13  1  0.29513700  0.42431600  0.13951100  1.0
  O  O14  1  0.29844600  0.61982300  0.54063000  1.0
  F  F15  1  0.79966800  0.27913000  0.26064500  1.0
  F  F16  1  0.80278700  0.08605800  0.85851900  1.0
  F  F17  1  0.80074000  0.68837400  0.05980600  1.0
  F  F18  1  0.80251300  0.88010500  0.46174100  1.0
  F  F19  1  0.81001600  0.47206100  0.66308900  1.0
  F  F20  1  0.69040400  0.18577800  0.05833700  1.0
  F  F21  1  0.69392900  0.37910700  0.46297200  1.0
  F  F22  1  0.28969300  0.21463400  0.74781600  1.0
  F  F23  1  0.30856900  0.83015300  0.92975000  1.0
  F  F24  1  0.30699900  0.01871200  0.33987000  1.0
  F  F25  1  0.19767900  0.92271000  0.13859700  1.0
  F  F26  1  0.19284000  0.32484800  0.93811500  1.0
  F  F27  1  0.19302600  0.11680100  0.54152800  1.0
  F  F28  1  0.20482000  0.70716500  0.74013200  1.0
  F  F29  1  0.19573900  0.51769200  0.34063200  1.0

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