Co(ClO)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069855 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co(ClO)2

MP-ID

mp-1069855

Elements

Sites

Density

2.7636

g/cm³

Volume

97.24

Å³

Cell a

5.3145

Cell b

5.3145

Cell c

3.4831

α Angle

85.34

β Angle

85.34

γ Angle

95.28

Space Group

C2/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
16.82	5.2707	100.0	(1,0,0)
22.64	3.9270	44.4	(1,-1,0)
25.05	3.5547	1.8	(1,1,0)
25.77	3.4576	2.7	(0,0,1)
29.60	3.0175	4.3	(1,0,1)
32.21	2.7793	28.9	(1,0,-1)
33.92	2.6431	31.7	(1,1,1)
34.02	2.6354	3.6	(2,0,0)
34.56	2.5951	2.4	(1,-1,1)
36.58	2.4567	4.6	(2,-1,0)
38.45	2.3413	25.1	(1,1,-1)
39.73	2.2688	4.4	(2,1,0)
41.17	2.1927	12.5	(2,0,1)
45.08	2.0110	12.1	(2,0,-1)
45.20	2.0062	15.9	(2,1,1)
46.21	1.9644	4.5	(2,-1,-1)
46.24	1.9635	11.6	(2,-2,0)
50.61	1.8037	2.9	(2,1,-1)
51.41	1.7774	9.2	(2,2,0)
52.97	1.7288	6.2	(0,0,2)
54.35	1.6880	10.4	(1,0,2)
56.29	1.6342	1.1	(1,1,2)
56.60	1.6262	4.4	(3,0,1)
56.86	1.6192	5.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.03180

eV/atom

Energy/atom

-4.17708

eV/atom

Energy above Hull

0.7190

eV/atom

Uncorrected Energy

-3.5747

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

0.6554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5816

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.215

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.400

Related Tasks

Related computation task IDs (5)

aaaciwst aaadyfdu aaaeuoeg aaaexwik aaafdixc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069855

Reference Citation

The crystal structure and related material properties of Co(ClO)2 were obtained from the Materials Project database (MP-ID: mp-1069855, 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_Co(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31447053
_cell_length_b   5.31447053
_cell_length_c   3.48307741
_cell_angle_alpha   85.33525750
_cell_angle_beta   85.33525750
_cell_angle_gamma   95.27849646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(ClO)2
_chemical_formula_sum   'Co1 Cl2 O2'
_cell_volume   97.24132840
_cell_formula_units_Z   1
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  0.00000000  0.00000000  1.0
  Cl  Cl1  1  0.23447700  0.23447700  0.42794100  1.0
  Cl  Cl2  1  0.76552300  0.76552300  0.57205900  1.0
  O  O3  1  0.79183700  0.20816300  0.00000000  1.0
  O  O4  1  0.20816300  0.79183700  0.00000000  1.0

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