Cu(IN)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079602 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cu(IN)4

MP-ID

mp-1079602

Elements

Sites

Density

4.6405

g/cm³

Volume

224.43

Å³

Cell a

6.1674

Cell b

6.1674

Cell c

7.4182

α Angle

70.10

β Angle

70.10

γ Angle

59.87

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
12.98	6.8220	14.2	(0,0,1)
17.00	5.2171	20.2	(1,0,0)
17.62	5.0345	8.5	(1,1,1)
18.05	4.9150	15.2	(1,1,0)
19.14	4.6367	9.1	(1,0,1)
23.53	3.7812	100.0	(1,0,-1)
25.27	3.5248	4.8	(1,1,2)
26.12	3.4110	60.4	(0,0,2)
26.18	3.4038	10.9	(1,1,-1)
28.11	3.1740	26.8	(1,0,2)
29.01	3.0778	51.7	(1,-1,0)
30.92	2.8924	24.8	(2,1,0)
32.93	2.7197	68.4	(2,1,2)
33.56	2.6706	24.1	(2,2,1)
34.14	2.6259	2.0	(2,0,1)
34.38	2.6085	6.3	(2,0,0)
35.67	2.5172	2.8	(2,2,2)
36.44	2.4656	2.7	(1,1,3)
37.76	2.3825	2.6	(2,1,-1)
38.84	2.3184	1.2	(2,0,2)
39.43	2.2851	27.2	(1,-1,2)
39.47	2.2829	9.5	(2,0,-1)
39.80	2.2647	1.9	(1,0,3)
42.23	2.1398	2.8	(2,2,3)

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Energy Properties

Formation Energy/atom

1.17385

eV/atom

Energy/atom

-3.66485

eV/atom

Energy above Hull

1.3669

eV/atom

Uncorrected Energy

-3.5044

eV/atom

Volume/atom

24.94

Å³

c/a Ratio

1.2028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.3459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3482

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.314

Family

I-rich Multi-Component

Matrix Element

I · 0.444

Related Tasks

Related computation task IDs (5)

aaadmxip aaadstxz aaaefuan aaaerkow aaafsdtv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079602

Reference Citation

The crystal structure and related material properties of Cu(IN)4 were obtained from the Materials Project database (MP-ID: mp-1079602, 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_Cu(IN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16736582
_cell_length_b   6.16736582
_cell_length_c   7.41818181
_cell_angle_alpha   70.09969013
_cell_angle_beta   70.09969013
_cell_angle_gamma   59.87288061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(IN)4
_chemical_formula_sum   'Cu1 I4 N4'
_cell_volume   224.43049673
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.50000000  1.0
  I  I1  1  0.26351400  0.26351400  0.57780300  1.0
  I  I2  1  0.73648600  0.73648600  0.42219700  1.0
  I  I3  1  0.61974500  0.61974500  0.02826700  1.0
  I  I4  1  0.38025500  0.38025500  0.97173300  1.0
  N  N5  1  0.68010600  0.07677700  0.45717800  1.0
  N  N6  1  0.07677700  0.68010600  0.45717800  1.0
  N  N7  1  0.31989400  0.92322300  0.54282200  1.0
  N  N8  1  0.92322300  0.31989400  0.54282200  1.0

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