Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778816 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-778816

Elements

Sites

Density

5.3800

g/cm³

Volume

228.23

Å³

Cell a

5.2941

Cell b

5.2941

Cell c

8.4861

α Angle

89.10

β Angle

89.10

γ Angle

73.69

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
17.45	5.0808	1.5	(1,0,0)
28.11	3.1747	95.6	(1,-1,0)
29.51	3.0274	100.0	(1,1,2)
36.54	2.4588	63.0	(1,0,-3)
36.58	2.4563	63.0	(2,1,-1)
41.20	2.1909	19.2	(2,0,2)
41.65	2.1682	17.1	(2,0,-2)
42.62	2.1211	6.7	(0,0,4)
42.69	2.1179	6.7	(2,2,0)
44.10	2.0534	2.2	(2,-1,0)
45.39	1.9979	4.4	(2,-1,1)
45.50	1.9936	1.6	(2,-1,-1)
47.26	1.9234	3.7	(2,1,3)
49.21	1.8517	1.3	(2,-1,2)
55.42	1.6578	28.3	(2,-1,-3)
55.45	1.6571	28.3	(3,0,-1)
57.02	1.6152	29.4	(1,0,5)
57.10	1.6131	29.3	(3,2,1)
58.11	1.5874	16.3	(2,-2,0)
61.23	1.5137	15.4	(2,2,4)
62.59	1.4842	18.5	(2,2,-4)
66.51	1.4058	9.6	(3,-1,2)
68.70	1.3663	8.4	(3,1,4)
69.97	1.3445	11.7	(3,1,-4)

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Energy Properties

Formation Energy/atom

-1.29642

eV/atom

Energy/atom

-6.46730

eV/atom

Energy above Hull

0.0932

eV/atom

Uncorrected Energy

-5.5008

eV/atom

Volume/atom

9.51

Å³

c/a Ratio

1.6029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.1864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053390

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

0.429

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzkrm aaaecaox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778816

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-778816, 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   5.29413587
_cell_length_b   5.29413587
_cell_length_c   8.48607876
_cell_angle_alpha   89.09836397
_cell_angle_beta   89.09836397
_cell_angle_gamma   73.69146634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   228.23248895
_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  0.89291000  0.85780900  0.62556000  1.0
  Co  Co1  1  0.62507700  0.62550600  0.87541600  1.0
  Co  Co2  1  0.48354000  0.51646000  0.50000000  1.0
  Co  Co3  1  0.22740200  0.27340600  0.74885300  1.0
  Co  Co4  1  0.72659400  0.77259800  0.25114700  1.0
  Co  Co5  1  0.14219100  0.10709000  0.37444000  1.0
  Co  Co6  1  0.37449400  0.37492300  0.12458400  1.0
  Co  Co7  1  0.03112000  0.96888000  0.00000000  1.0
  O  O8  1  0.94456700  0.55400600  0.75013600  1.0
  O  O9  1  0.22701000  0.21754500  0.97079600  1.0
  O  O10  1  0.46602000  0.47877400  0.72104700  1.0
  O  O11  1  0.97732900  0.96931100  0.22253600  1.0
  O  O12  1  0.71596300  0.72799700  0.47466600  1.0
  O  O13  1  0.27200300  0.28403700  0.52533500  1.0
  O  O14  1  0.03068900  0.02267100  0.77746400  1.0
  O  O15  1  0.78245500  0.77299000  0.02920400  1.0
  O  O16  1  0.52122600  0.53398000  0.27895300  1.0
  O  O17  1  0.20459500  0.79540500  0.50000000  1.0
  O  O18  1  0.44599400  0.05543300  0.24986400  1.0
  O  O19  1  0.30936900  0.69063100  0.00000000  1.0
  F  F20  1  0.54006700  0.96925700  0.74602300  1.0
  F  F21  1  0.80597500  0.19402500  0.50000000  1.0
  F  F22  1  0.72266800  0.27733200  0.00000000  1.0
  F  F23  1  0.03074300  0.45993300  0.25397700  1.0

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