CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780732 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-780732

Elements

Sites

Density

4.8670

g/cm³

Volume

192.29

Å³

Cell a

2.9936

Cell b

4.6489

Cell c

13.8758

α Angle

84.72

β Angle

90.00

γ Angle

90.00

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
19.66	4.5164	1.2	(0,1,1)
22.11	4.0206	2.5	(0,1,2)
24.11	3.6916	1.4	(0,1,-2)
26.00	3.4265	100.0	(0,1,3)
28.57	3.1243	86.2	(0,1,-3)
33.78	2.6538	1.7	(0,1,-4)
35.72	2.5138	49.7	(1,1,0)
35.77	2.5100	52.3	(1,0,3)
36.66	2.4517	1.1	(1,1,-1)
38.91	2.3146	7.0	(0,2,0)
39.12	2.3028	10.0	(0,0,6)
39.99	2.2544	14.7	(1,1,3)
40.09	2.2492	1.8	(0,2,-1)
41.79	2.1615	13.1	(1,1,-3)
42.04	2.1490	3.1	(0,2,3)
42.19	2.1419	3.1	(0,1,6)
45.45	1.9957	2.2	(0,2,-3)
45.59	1.9900	2.2	(0,1,-6)
47.67	1.9076	1.1	(1,1,5)
48.95	1.8607	2.0	(0,2,5)
49.75	1.8327	1.1	(1,2,1)
50.63	1.8028	3.8	(1,2,2)
52.41	1.7458	27.7	(1,2,3)
52.53	1.7420	32.1	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.60267

eV/atom

Energy/atom

-6.26799

eV/atom

Energy above Hull

0.1041

eV/atom

Uncorrected Energy

-5.3390

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

4.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.3621

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069490

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

0.445

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (1)

aaaeahhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780732

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-780732, 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   2.99359500
_cell_length_b   4.64884900
_cell_length_c   13.87583083
_cell_angle_alpha   84.71632054
_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   192.28624525
_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  0.94318900  0.00078500  1.0
  Co  Co1  1  0.00000000  0.99017400  0.33357700  1.0
  Co  Co2  1  0.00000000  0.03269000  0.66659700  1.0
  Co  Co3  1  0.50000000  0.47131300  0.16820600  1.0
  Co  Co4  1  0.50000000  0.50707200  0.49911100  1.0
  Co  Co5  1  0.50000000  0.55807500  0.83307500  1.0
  O  O6  1  0.50000000  0.78739400  0.93498100  1.0
  O  O7  1  0.00000000  0.73060400  0.76665400  1.0
  O  O8  1  0.00000000  0.66080800  0.10315900  1.0
  O  O9  1  0.00000000  0.68966500  0.43575500  1.0
  O  O10  1  0.00000000  0.33017700  0.56507100  1.0
  O  O11  1  0.00000000  0.28430900  0.23073000  1.0
  F  F12  1  0.50000000  0.78828400  0.26875300  1.0
  F  F13  1  0.50000000  0.83713900  0.60145800  1.0
  F  F14  1  0.00000000  0.29761100  0.89813800  1.0
  F  F15  1  0.50000000  0.16514000  0.06138600  1.0
  F  F16  1  0.50000000  0.19122700  0.39819600  1.0
  F  F17  1  0.50000000  0.23512900  0.73436900  1.0

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