Co(IN2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078734 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Co(IN2)3

MP-ID

mp-1078734

Elements

Sites

Density

6.8831

g/cm³

Volume

126.34

Å³

Cell a

5.6323

Cell b

5.6323

Cell c

5.6323

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 11)

2θ	d (Å)	I	hkl
19.30	4.5987	4.3	(1,1,1)
31.78	2.8161	100.0	(2,1,1)
37.45	2.4016	3.2	(2,2,1)
39.18	2.2994	4.4	(2,2,2)
45.55	1.9913	27.9	(2,2,0)
49.91	1.8274	1.7	(3,2,2)
56.61	1.6259	38.3	(3,3,2)
66.39	1.4081	16.8	(4,2,2)
75.49	1.2594	16.6	(4,3,1)
79.88	1.2008	1.2	(4,4,2)
84.22	1.1497	5.7	(4,4,4)

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Energy Properties

Formation Energy/atom

1.91397

eV/atom

Energy/atom

-4.25954

eV/atom

Energy above Hull

2.1082

eV/atom

Uncorrected Energy

-4.0429

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.3921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3535

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.297

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.332

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadmqpr aaadsrxh aaaeukgs aaaezrtr aaafsraz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078734

Reference Citation

The crystal structure and related material properties of Co(IN2)3 were obtained from the Materials Project database (MP-ID: mp-1078734, 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(IN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63228370
_cell_length_b   5.63228370
_cell_length_c   5.63228370
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(IN2)3
_chemical_formula_sum   'Co1 I3 N6'
_cell_volume   126.33933005
_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  0.50000000  0.50000000  0.50000000  1.0
  I  I2  1  0.25000000  0.25000000  0.25000000  1.0
  I  I3  1  0.75000000  0.75000000  0.75000000  1.0
  N  N4  1  0.76082300  0.23917700  0.23917700  1.0
  N  N5  1  0.76082300  0.23917700  0.76082300  1.0
  N  N6  1  0.76082300  0.76082300  0.23917700  1.0
  N  N7  1  0.23917700  0.76082300  0.76082300  1.0
  N  N8  1  0.23917700  0.76082300  0.23917700  1.0
  N  N9  1  0.23917700  0.23917700  0.76082300  1.0

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