Co(IN3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079998 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Co(IN3)2

MP-ID

mp-1079998

Elements

Sites

Density

5.4988

g/cm³

Volume

119.82

Å³

Cell a

5.5337

Cell b

5.5337

Cell c

5.5337

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
19.65	4.5183	15.3	(1,1,1)
22.73	3.9129	37.0	(1,1,0)
32.36	2.7669	100.0	(2,1,1)
38.14	2.3596	5.5	(2,2,1)
39.91	2.2591	31.7	(2,2,2)
46.41	1.9565	32.0	(2,2,0)
50.86	1.7954	1.6	(3,2,2)
52.28	1.7499	17.5	(3,2,1)
57.71	1.5975	37.8	(3,3,2)
61.58	1.5061	2.3	(3,3,3)
67.73	1.3834	18.7	(4,2,2)
71.29	1.3228	2.0	(4,3,2)
72.46	1.3043	8.9	(4,3,3)
77.08	1.2374	16.9	(4,3,1)
81.60	1.1798	10.1	(4,4,2)
86.08	1.1296	6.4	(4,4,4)
89.42	1.0958	1.1	(4,4,1)

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Energy Properties

Formation Energy/atom

2.26902

eV/atom

Energy/atom

-4.42110

eV/atom

Energy above Hull

2.4446

eV/atom

Uncorrected Energy

-4.1804

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0047

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000040

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

0.2945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.081%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

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)

aaadmtph aaadsbaq aaaeukhq aaaeyjsu aaafiigy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079998

Reference Citation

The crystal structure and related material properties of Co(IN3)2 were obtained from the Materials Project database (MP-ID: mp-1079998, 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(IN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53371726
_cell_length_b   5.53371726
_cell_length_c   5.53371726
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(IN3)2
_chemical_formula_sum   'Co1 I2 N6'
_cell_volume   119.82181638
_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
  I  I1  1  0.25000000  0.25000000  0.25000000  1.0
  I  I2  1  0.75000000  0.75000000  0.75000000  1.0
  N  N3  1  0.76735100  0.23264900  0.23264900  1.0
  N  N4  1  0.76735100  0.23264900  0.76735100  1.0
  N  N5  1  0.76735100  0.76735100  0.23264900  1.0
  N  N6  1  0.23264900  0.76735100  0.76735100  1.0
  N  N7  1  0.23264900  0.76735100  0.23264900  1.0
  N  N8  1  0.23264900  0.23264900  0.76735100  1.0

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