CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779089 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-779089

Elements

Sites

Density

4.9390

g/cm³

Volume

189.48

Å³

Cell a

2.8901

Cell b

4.7104

Cell c

13.9581

α Angle

85.69

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
20.40	4.3525	1.8	(0,1,-1)
22.02	4.0364	7.7	(0,1,2)
23.64	3.7644	3.1	(0,1,-2)
25.96	3.4322	100.0	(0,1,3)
28.03	3.1834	83.5	(0,1,-3)
30.81	2.9022	4.5	(0,1,4)
33.17	2.7007	3.7	(0,1,-4)
36.50	2.4615	44.5	(1,1,0)
36.63	2.4531	49.8	(1,0,3)
36.83	2.4404	2.1	(1,1,1)
37.35	2.4077	1.2	(1,1,-1)
38.30	2.3499	3.2	(1,1,2)
38.33	2.3485	6.7	(0,2,0)
38.82	2.3198	10.1	(0,0,6)
39.39	2.2878	3.0	(0,2,-1)
40.82	2.2107	9.6	(1,1,3)
41.78	2.1618	4.1	(0,2,3)
42.13	2.1449	3.3	(0,1,6)
42.23	2.1398	14.1	(1,1,-3)
44.86	2.0205	1.4	(0,1,-6)
48.36	1.8822	3.2	(0,2,-4)
48.39	1.8811	4.3	(1,1,5)
48.82	1.8654	5.0	(0,2,5)
50.91	1.7938	2.5	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.56143

eV/atom

Energy/atom

-6.22675

eV/atom

Energy above Hull

0.1454

eV/atom

Uncorrected Energy

-5.2978

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

4.8296

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.095020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8904

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.418

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (2)

aaabzkxb aaadxpml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779089

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-779089, 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_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89012000
_cell_length_b   4.71035900
_cell_length_c   13.95811554
_cell_angle_alpha   85.69156018
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoOF
_chemical_formula_sum   'Co6 O6 F6'
_cell_volume   189.48186598
_cell_formula_units_Z   6
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  0.00000000  0.08440400  0.83519600  1.0
  Co  Co1  1  0.00000000  0.91559600  0.16480400  1.0
  Co  Co2  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.46662500  0.32898300  1.0
  Co  Co5  1  0.50000000  0.53337500  0.67101700  1.0
  O  O6  1  0.50000000  0.76050900  0.10374700  1.0
  O  O7  1  0.00000000  0.71485000  0.60656600  1.0
  O  O8  1  0.00000000  0.63668600  0.26328200  1.0
  O  O9  1  0.00000000  0.28515000  0.39343400  1.0
  O  O10  1  0.00000000  0.36331400  0.73671800  1.0
  O  O11  1  0.50000000  0.23949100  0.89625300  1.0
  F  F12  1  0.50000000  0.88993900  0.77236600  1.0
  F  F13  1  0.50000000  0.78963300  0.43376600  1.0
  F  F14  1  0.00000000  0.74877000  0.92995000  1.0
  F  F15  1  0.00000000  0.25123000  0.07005000  1.0
  F  F16  1  0.50000000  0.11006100  0.22763400  1.0
  F  F17  1  0.50000000  0.21036700  0.56623400  1.0

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