CoOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-764777 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CoOF

MP-ID

mp-764777

Elements

Sites

Density

5.0701

g/cm³

Volume

184.58

Å³

Cell a

2.9444

Cell b

4.6044

Cell c

13.6150

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

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
23.32	3.8139	10.9	(0,1,2)
27.60	3.2322	100.0	(0,1,3)
32.72	2.7371	6.3	(0,1,4)
36.21	2.4806	25.9	(1,1,0)
36.37	2.4701	31.7	(1,0,3)
36.83	2.4404	4.7	(1,1,1)
38.63	2.3307	1.6	(1,1,2)
39.13	2.3022	3.3	(0,2,0)
39.71	2.2700	2.2	(0,2,1)
39.72	2.2692	5.7	(0,0,6)
41.40	2.1809	1.8	(0,2,2)
41.49	2.1767	13.6	(1,1,3)
44.11	2.0531	1.9	(0,2,3)
44.51	2.0354	2.6	(0,1,6)
45.23	2.0047	2.1	(1,1,4)
47.69	1.9070	1.9	(0,2,4)
49.72	1.8338	3.6	(1,1,5)
50.79	1.7978	2.4	(1,2,1)
52.02	1.7581	5.5	(0,2,5)
52.19	1.7525	8.7	(1,2,2)
54.48	1.6841	17.2	(1,2,3)
54.83	1.6743	29.9	(1,1,6)
56.98	1.6161	9.9	(0,2,6)
57.59	1.6006	6.5	(1,2,4)

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Energy Properties

Formation Energy/atom

-1.58834

eV/atom

Energy/atom

-6.25365

eV/atom

Energy above Hull

0.1185

eV/atom

Uncorrected Energy

-5.3247

eV/atom

Volume/atom

10.25

Å³

c/a Ratio

4.6240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7247

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052680

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

0.436

Family

Co-rich Multi-Component

Matrix Element

Co · 0.333

Related Tasks

Related computation task IDs (1)

aaaeahde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764777

Reference Citation

The crystal structure and related material properties of CoOF were obtained from the Materials Project database (MP-ID: mp-764777, 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   2.94441900
_cell_length_b   4.60440400
_cell_length_c   13.61501400
_cell_angle_alpha   90.00000000
_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   184.58275607
_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  0.50000000  0.72699400  0.99872500  1.0
  Co  Co1  1  0.50000000  0.85202500  0.33242900  1.0
  Co  Co2  1  0.50000000  0.70753200  0.66979400  1.0
  Co  Co3  1  0.00000000  0.29246800  0.16979400  1.0
  Co  Co4  1  0.00000000  0.27300600  0.49872500  1.0
  Co  Co5  1  0.00000000  0.14797500  0.83242900  1.0
  O  O6  1  0.00000000  0.01755200  0.26980500  1.0
  O  O7  1  0.00000000  0.88197700  0.93130100  1.0
  O  O8  1  0.50000000  0.98244800  0.76980500  1.0
  O  O9  1  0.50000000  0.11802300  0.43130100  1.0
  O  O10  1  0.50000000  0.44470900  0.56430900  1.0
  O  O11  1  0.00000000  0.55529100  0.06430900  1.0
  F  F12  1  0.00000000  0.92708100  0.60150900  1.0
  F  F13  1  0.50000000  0.07291900  0.10150900  1.0
  F  F14  1  0.50000000  0.52868700  0.23604400  1.0
  F  F15  1  0.50000000  0.35512900  0.89612700  1.0
  F  F16  1  0.00000000  0.64487100  0.39612700  1.0
  F  F17  1  0.00000000  0.47131300  0.73604400  1.0

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