Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758867 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-758867

Elements

Sites

Density

5.1092

g/cm³

Volume

240.33

Å³

Cell a

4.4540

Cell b

4.4539

Cell c

12.1620

α Angle

90.00

β Angle

90.00

γ Angle

95.05

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
27.14	3.2852	100.0	(1,-1,0)
28.14	3.1715	2.0	(1,-1,-1)
28.14	3.1715	2.0	(1,-1,1)
29.70	3.0075	91.8	(1,1,0)
35.80	2.5081	33.0	(1,0,-4)
35.80	2.5081	33.0	(0,1,4)
35.80	2.5080	33.0	(1,0,4)
35.80	2.5080	33.0	(0,1,-4)
40.42	2.2315	9.6	(1,-1,-4)
40.42	2.2314	9.6	(1,-1,4)
40.67	2.2183	8.6	(2,0,0)
40.67	2.2183	8.6	(0,2,0)
42.27	2.1382	7.4	(1,1,4)
42.27	2.1382	7.4	(1,1,-4)
44.66	2.0291	2.4	(2,-1,-1)
44.66	2.0291	2.4	(1,-2,-1)
44.66	2.0291	2.4	(2,-1,1)
44.66	2.0291	2.4	(1,-2,1)
47.41	1.9177	1.6	(2,1,0)
47.41	1.9177	1.6	(1,2,0)
49.68	1.8351	1.2	(2,-1,-3)
49.68	1.8351	1.2	(1,-2,-3)
49.68	1.8350	1.2	(2,-1,3)
49.68	1.8350	1.2	(1,-2,3)

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Energy Properties

Formation Energy/atom

-1.30048

eV/atom

Energy/atom

-6.47136

eV/atom

Energy above Hull

0.0892

eV/atom

Uncorrected Energy

-5.5049

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

2.7306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6710

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015280

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

0.432

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzdcm aaaeiqud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758867

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-758867, 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   4.45395111
_cell_length_b   4.45391663
_cell_length_c   12.16203500
_cell_angle_alpha   89.99823337
_cell_angle_beta   90.00174026
_cell_angle_gamma   95.05234629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   240.32730014
_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  0.53601100  0.46398800  0.12409300  1.0
  Co  Co1  1  0.46403400  0.53596700  0.62414300  1.0
  Co  Co2  1  0.53598200  0.46401700  0.37589300  1.0
  Co  Co3  1  0.46400300  0.53599900  0.87587500  1.0
  Co  Co4  1  0.00000400  0.99999600  0.99998500  1.0
  Co  Co5  1  0.00000300  0.99999700  0.50001400  1.0
  Co  Co6  1  0.99693500  0.00306500  0.24999300  1.0
  Co  Co7  1  0.00315500  0.99684500  0.75000600  1.0
  O  O8  1  0.18117400  0.81881900  0.62332700  1.0
  O  O9  1  0.18115000  0.81884200  0.87668700  1.0
  O  O10  1  0.81885400  0.18115200  0.12331100  1.0
  O  O11  1  0.81883400  0.18117400  0.37667500  1.0
  O  O12  1  0.29412500  0.29415800  0.99999600  1.0
  O  O13  1  0.29416000  0.29419100  0.50000500  1.0
  O  O14  1  0.70583600  0.70588100  0.99999600  1.0
  O  O15  1  0.70580400  0.70584600  0.50000400  1.0
  O  O16  1  0.30858600  0.27758600  0.24999300  1.0
  O  O17  1  0.27756800  0.30861400  0.75000800  1.0
  O  O18  1  0.72240900  0.69141900  0.24999300  1.0
  O  O19  1  0.69138200  0.72243700  0.75000800  1.0
  F  F20  1  0.21627100  0.78372400  0.12673100  1.0
  F  F21  1  0.21628100  0.78371400  0.37324400  1.0
  F  F22  1  0.78371700  0.21628800  0.62676100  1.0
  F  F23  1  0.78372200  0.21628300  0.87325800  1.0

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