Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780108 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-780108

Elements

Sites

Density

5.4386

g/cm³

Volume

225.78

Å³

Cell a

9.2521

Cell b

9.2521

Cell c

4.3875

α Angle

87.46

β Angle

87.46

γ Angle

37.00

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
28.12	3.1738	98.4	(2,2,1)
29.49	3.0290	100.0	(2,2,-1)
36.85	2.4390	61.7	(1,-1,1)
36.85	2.4390	61.7	(3,1,0)
41.19	2.1914	10.2	(0,0,2)
41.20	2.1911	10.1	(4,4,0)
41.92	2.1551	15.6	(3,1,1)
42.90	2.1081	13.0	(3,1,-1)
43.60	2.0760	1.2	(4,3,1)
45.40	1.9976	1.6	(2,2,2)
45.41	1.9975	1.6	(4,4,1)
47.23	1.9244	1.8	(2,2,-2)
47.24	1.9243	1.8	(4,4,-1)
50.53	1.8064	1.3	(3,2,2)
52.89	1.7310	1.1	(5,4,1)
55.65	1.6515	29.4	(3,1,2)
55.66	1.6514	29.3	(5,3,1)
57.24	1.6094	29.2	(3,1,-2)
57.24	1.6093	29.2	(5,3,-1)
58.13	1.5869	17.8	(4,4,2)
61.20	1.5145	15.3	(4,4,-2)
63.37	1.4678	17.7	(2,-2,0)
66.52	1.4058	5.5	(2,2,3)
66.52	1.4056	5.4	(6,6,1)

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Energy Properties

Formation Energy/atom

-1.28191

eV/atom

Energy/atom

-6.45279

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-5.4863

eV/atom

Volume/atom

9.41

Å³

c/a Ratio

0.4742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054590

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 (3)

aaabzlxw aaadrpnp aaaegbum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780108

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-780108, 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_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25208999
_cell_length_b   9.25208999
_cell_length_c   4.38752077
_cell_angle_alpha   87.46389071
_cell_angle_beta   87.46389071
_cell_angle_gamma   36.99874312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   225.77506933
_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  0.74318300  0.74318300  0.47407000  1.0
  Co  Co1  1  0.25681700  0.25681700  0.52593000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co4  1  0.37069000  0.87888400  0.00087300  1.0
  Co  Co5  1  0.12111600  0.62931000  0.99912700  1.0
  Co  Co6  1  0.87888400  0.37069000  0.00087300  1.0
  Co  Co7  1  0.62931000  0.12111600  0.99912700  1.0
  O  O8  1  0.07692900  0.07692900  0.81179400  1.0
  O  O9  1  0.32829100  0.32829100  0.80900500  1.0
  O  O10  1  0.95305100  0.45080900  0.69503700  1.0
  O  O11  1  0.70217100  0.19983700  0.69307300  1.0
  O  O12  1  0.45080900  0.95305100  0.69503700  1.0
  O  O13  1  0.19983700  0.70217100  0.69307300  1.0
  O  O14  1  0.80016300  0.29782900  0.30692700  1.0
  O  O15  1  0.04694900  0.54919100  0.30496300  1.0
  O  O16  1  0.54919100  0.04694900  0.30496300  1.0
  O  O17  1  0.29782900  0.80016300  0.30692700  1.0
  O  O18  1  0.92307100  0.92307100  0.18820600  1.0
  O  O19  1  0.67170900  0.67170900  0.19099500  1.0
  F  F20  1  0.81900300  0.81900300  0.77946800  1.0
  F  F21  1  0.57233300  0.57233300  0.78659300  1.0
  F  F22  1  0.42766700  0.42766700  0.21340700  1.0
  F  F23  1  0.18099700  0.18099700  0.22053200  1.0

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