Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765681 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-765681

Elements

Sites

Density

5.4163

g/cm³

Volume

226.70

Å³

Cell a

4.3854

Cell b

4.3854

Cell c

11.8021

α Angle

90.00

β Angle

90.00

γ Angle

92.81

Space Group

Amm2

Point Group

mm2

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
28.09	3.1761	77.8	(1,-1,0)
29.54	3.0239	80.4	(1,1,0)
36.73	2.4471	100.0	(1,0,4)
41.22	2.1901	15.8	(2,0,0)
41.79	2.1617	13.6	(1,-1,4)
42.82	2.1118	10.6	(1,1,4)
45.38	1.9985	3.6	(2,-1,0)
46.06	1.9704	2.5	(2,-1,1)
47.31	1.9215	3.1	(2,1,0)
48.07	1.8929	1.6	(2,-1,2)
55.54	1.6547	46.3	(2,-1,4)
57.21	1.6101	46.9	(2,1,4)
58.08	1.5881	13.3	(2,-2,0)
61.31	1.5119	12.3	(2,2,0)
63.01	1.4753	14.6	(0,0,8)
66.50	1.4060	7.9	(3,-1,0)
68.76	1.3652	6.8	(3,1,0)
70.37	1.3380	9.3	(1,-1,8)
71.10	1.3259	10.6	(1,1,8)
72.19	1.3086	29.5	(3,0,4)
74.80	1.2692	1.1	(3,-1,4)
76.96	1.2390	1.0	(3,1,4)
78.11	1.2236	5.6	(2,0,8)
84.58	1.1458	3.7	(3,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.28429

eV/atom

Energy/atom

-6.45517

eV/atom

Energy above Hull

0.1053

eV/atom

Uncorrected Energy

-5.4887

eV/atom

Volume/atom

9.45

Å³

c/a Ratio

2.6912

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.5083

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046350

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

0.421

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzawh aaaefljk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765681

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-765681, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38539041
_cell_length_b   4.38539041
_cell_length_c   11.80212500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.81378047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co8 O12 F4'
_cell_volume   226.70067632
_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  0.99683300  0.00316700  0.62499000  1.0
  Co  Co1  1  0.99683300  0.00316700  0.37501000  1.0
  Co  Co2  1  0.98601200  0.01398800  0.12514200  1.0
  Co  Co3  1  0.98601200  0.01398800  0.87485800  1.0
  Co  Co4  1  0.47044700  0.52955300  0.50000000  1.0
  Co  Co5  1  0.52005100  0.47994900  0.00000000  1.0
  Co  Co6  1  0.52090600  0.47909400  0.24988700  1.0
  Co  Co7  1  0.52090600  0.47909400  0.75011300  1.0
  O  O8  1  0.80171300  0.19828700  0.00000000  1.0
  O  O9  1  0.80422200  0.19577800  0.24963200  1.0
  O  O10  1  0.80422200  0.19577800  0.75036800  1.0
  O  O11  1  0.30024700  0.31256800  0.62519300  1.0
  O  O12  1  0.30024700  0.31256800  0.37480700  1.0
  O  O13  1  0.31250500  0.29706100  0.87493500  1.0
  O  O14  1  0.31250500  0.29706100  0.12506500  1.0
  O  O15  1  0.68743200  0.69975300  0.62519300  1.0
  O  O16  1  0.68743200  0.69975300  0.37480700  1.0
  O  O17  1  0.70293900  0.68749500  0.12506500  1.0
  O  O18  1  0.70293900  0.68749500  0.87493500  1.0
  O  O19  1  0.18934900  0.81065100  0.50000000  1.0
  F  F20  1  0.77594400  0.22405600  0.50000000  1.0
  F  F21  1  0.19885700  0.80114300  0.00000000  1.0
  F  F22  1  0.21072200  0.78927800  0.24574500  1.0
  F  F23  1  0.21072200  0.78927800  0.75425500  1.0

Get direct link