Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781605 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-781605

Elements

Sites

Density

5.4423

g/cm³

Volume

225.62

Å³

Cell a

5.2766

Cell b

5.2766

Cell c

9.6310

α Angle

69.98

β Angle

69.98

γ Angle

67.39

Space Group

C2/m

Point Group

2/m

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
28.06	3.1805	98.2	(1,1,-1)
29.49	3.0292	100.0	(1,1,3)
36.91	2.4354	61.4	(1,-1,2)
36.92	2.4346	61.3	(2,0,1)
41.13	2.1946	10.0	(0,0,4)
41.17	2.1925	10.0	(2,2,2)
41.95	2.1539	15.9	(2,0,-1)
42.18	2.1427	1.6	(2,1,-1)
42.97	2.1050	12.9	(2,0,3)
45.30	2.0019	1.5	(1,1,-3)
45.33	2.0007	1.5	(2,2,0)
47.21	1.9253	1.8	(1,1,5)
47.24	1.9243	1.9	(2,2,4)
49.23	1.8510	1.7	(2,1,-2)
55.62	1.6524	29.0	(2,0,-3)
55.64	1.6518	28.7	(3,1,0)
56.25	1.6353	1.1	(3,2,1)
57.27	1.6086	29.1	(2,0,5)
57.30	1.6080	29.0	(3,1,4)
58.00	1.5902	17.6	(2,2,-2)
61.19	1.5146	15.3	(2,2,6)
63.57	1.4637	17.5	(2,-2,0)
66.36	1.4086	5.3	(1,1,-5)
66.42	1.4075	5.3	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.28189

eV/atom

Energy/atom

-6.45278

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-5.4863

eV/atom

Volume/atom

9.40

Å³

c/a Ratio

1.8252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

40.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8215

smaller = more stable mixing

VEC

5.833

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

0.420

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzlxc aaaeccco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781605

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-781605, 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_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27656289
_cell_length_b   5.27656289
_cell_length_c   9.63096386
_cell_angle_alpha   69.98416897
_cell_angle_beta   69.98416897
_cell_angle_gamma   67.39038058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   225.62062329
_cell_formula_units_Z   4
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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.72713800  0.72713800  0.51476700  1.0
  Co  Co2  1  0.12128300  0.62856500  0.74963000  1.0
  Co  Co3  1  0.87871700  0.37143500  0.25037000  1.0
  Co  Co4  1  0.37143400  0.87871700  0.25037000  1.0
  Co  Co5  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.27286200  0.27286200  0.48523300  1.0
  Co  Co7  1  0.62856500  0.12128300  0.74963000  1.0
  O  O8  1  0.70100300  0.20108000  0.90280400  1.0
  O  O9  1  0.29899700  0.79892000  0.09719600  1.0
  O  O10  1  0.04602400  0.54984100  0.59709600  1.0
  O  O11  1  0.79892000  0.29899700  0.09719600  1.0
  O  O12  1  0.73203800  0.73203800  0.84433600  1.0
  O  O13  1  0.51448900  0.51448900  0.65481800  1.0
  O  O14  1  0.26796200  0.26796200  0.15566400  1.0
  O  O15  1  0.45015900  0.95397600  0.40290400  1.0
  O  O16  1  0.95397600  0.45015900  0.40290400  1.0
  O  O17  1  0.20108000  0.70100300  0.90280400  1.0
  O  O18  1  0.54984100  0.04602400  0.59709600  1.0
  O  O19  1  0.48551100  0.48551100  0.34518200  1.0
  F  F20  1  0.78461800  0.78461800  0.14320300  1.0
  F  F21  1  0.95659700  0.95659700  0.36082800  1.0
  F  F22  1  0.21538200  0.21538200  0.85679700  1.0
  F  F23  1  0.04340300  0.04340300  0.63917200  1.0

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