Co(N3Cl)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079107 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Co(N3Cl)2

MP-ID

mp-1079107

Elements

Sites

Density

2.9825

g/cm³

Volume

119.08

Å³

Cell a

5.5223

Cell b

5.5223

Cell c

5.5223

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
19.69	4.5089	100.0	(1,1,1)
22.77	3.9049	3.2	(1,1,0)
32.43	2.7611	92.9	(2,1,1)
38.22	2.3547	35.7	(2,2,1)
39.99	2.2545	20.3	(2,2,2)
46.51	1.9524	56.4	(2,2,0)
50.97	1.7917	10.3	(3,2,2)
52.39	1.7463	1.0	(3,2,1)
57.84	1.5942	31.1	(3,3,2)
61.72	1.5030	14.8	(3,3,3)
67.89	1.3806	28.8	(4,2,2)
71.46	1.3201	13.0	(4,3,2)
77.26	1.2348	14.5	(4,3,1)
80.68	1.1910	3.4	(4,4,3)
81.81	1.1774	3.5	(4,4,2)
86.30	1.1272	9.3	(4,4,4)
89.65	1.0936	7.4	(5,3,3)

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Energy Properties

Formation Energy/atom

2.62104

eV/atom

Energy/atom

-4.14120

eV/atom

Energy above Hull

2.9459

eV/atom

Uncorrected Energy

-4.0048

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9822

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.2511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3772

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.379

Family

Interstitial Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaaddrql aaadmjyh aaadsokx aaaeuoyw aaafxhgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079107

Reference Citation

The crystal structure and related material properties of Co(N3Cl)2 were obtained from the Materials Project database (MP-ID: mp-1079107, 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_Co(N3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52228900
_cell_length_b   5.52228900
_cell_length_c   5.52228900
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(N3Cl)2
_chemical_formula_sum   'Co1 N6 Cl2'
_cell_volume   119.08097868
_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
  N  N1  1  0.76739800  0.76739800  0.23260200  1.0
  N  N2  1  0.23260200  0.76739800  0.23260200  1.0
  N  N3  1  0.76739800  0.23260200  0.23260200  1.0
  N  N4  1  0.23260200  0.23260200  0.76739800  1.0
  N  N5  1  0.76739800  0.23260200  0.76739800  1.0
  N  N6  1  0.23260200  0.76739800  0.76739800  1.0
  Cl  Cl7  1  0.75000000  0.75000000  0.75000000  1.0
  Cl  Cl8  1  0.25000000  0.25000000  0.25000000  1.0

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