Co2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759484 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Co2O3F

MP-ID

mp-759484

Elements

Sites

Density

5.1030

g/cm³

Volume

300.77

Å³

Cell a

4.5197

Cell b

4.5197

Cell c

14.7649

α Angle

90.00

β Angle

90.00

γ Angle

94.28

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
20.60	4.3108	2.1	(1,0,1)
26.91	3.3131	89.8	(1,-1,0)
27.59	3.2327	1.0	(1,-1,1)
29.05	3.0743	85.3	(1,1,0)
36.37	2.4700	100.0	(1,0,5)
36.44	2.4656	1.2	(1,-1,4)
40.01	2.2536	17.7	(2,0,0)
40.94	2.2044	13.7	(1,-1,5)
42.44	2.1297	10.9	(1,1,5)
43.54	2.0787	3.4	(2,-1,0)
43.99	2.0584	5.3	(2,-1,1)
46.37	1.9580	3.6	(2,1,0)
47.26	1.9234	1.5	(2,0,4)
53.94	1.6998	51.8	(2,-1,5)
55.27	1.6620	1.1	(2,0,6)
55.47	1.6566	14.0	(2,-2,0)
56.38	1.6319	48.8	(2,1,5)
60.20	1.5372	13.2	(2,2,0)
62.10	1.4947	1.5	(3,0,1)
62.95	1.4765	14.7	(0,0,10)
63.83	1.4583	7.6	(3,-1,0)
67.13	1.3944	7.4	(3,1,0)
69.28	1.3563	1.6	(3,-1,4)
69.73	1.3486	9.9	(1,-1,10)

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Energy Properties

Formation Energy/atom

-1.27843

eV/atom

Energy/atom

-6.44931

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-5.4828

eV/atom

Volume/atom

10.03

Å³

c/a Ratio

3.2668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.4434

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061320

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

0.417

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabyyto aaadzanu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759484

Reference Citation

The crystal structure and related material properties of Co2O3F were obtained from the Materials Project database (MP-ID: mp-759484, 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   4.51973438
_cell_length_b   4.51973438
_cell_length_c   14.76486000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.28180976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2O3F
_chemical_formula_sum   'Co10 O15 F5'
_cell_volume   300.77469814
_cell_formula_units_Z   5
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  0.00065300  0.99934700  0.69938300  1.0
  Co  Co1  1  0.00561600  0.99438400  0.50000000  1.0
  Co  Co2  1  0.00065300  0.99934700  0.30061700  1.0
  Co  Co3  1  0.98517300  0.01482700  0.10014200  1.0
  Co  Co4  1  0.98517300  0.01482700  0.89985800  1.0
  Co  Co5  1  0.46929500  0.53070500  0.59994400  1.0
  Co  Co6  1  0.52792500  0.47207500  0.20007200  1.0
  Co  Co7  1  0.46929500  0.53070500  0.40005600  1.0
  Co  Co8  1  0.52792500  0.47207500  0.79992800  1.0
  Co  Co9  1  0.51818600  0.48181400  0.00000000  1.0
  O  O10  1  0.81380300  0.18619700  0.20373800  1.0
  O  O11  1  0.79444300  0.20555700  0.00000000  1.0
  O  O12  1  0.81380300  0.18619700  0.79626200  1.0
  O  O13  1  0.30615100  0.30635800  0.69991800  1.0
  O  O14  1  0.29564900  0.31052700  0.50000000  1.0
  O  O15  1  0.31311900  0.30176500  0.09938500  1.0
  O  O16  1  0.31311900  0.30176500  0.90061500  1.0
  O  O17  1  0.30615100  0.30635800  0.30008200  1.0
  O  O18  1  0.69364200  0.69384900  0.69991800  1.0
  O  O19  1  0.68947300  0.70435100  0.50000000  1.0
  O  O20  1  0.69364200  0.69384900  0.30008200  1.0
  O  O21  1  0.69823500  0.68688100  0.09938500  1.0
  O  O22  1  0.69823500  0.68688100  0.90061500  1.0
  O  O23  1  0.18042900  0.81957100  0.59640800  1.0
  O  O24  1  0.18042900  0.81957100  0.40359200  1.0
  F  F25  1  0.80111600  0.19888400  0.59323100  1.0
  F  F26  1  0.80111600  0.19888400  0.40676900  1.0
  F  F27  1  0.20557100  0.79442900  0.19713200  1.0
  F  F28  1  0.20557100  0.79442900  0.80286800  1.0
  F  F29  1  0.20640600  0.79359400  0.00000000  1.0

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