Ca(IN3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078208 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca(IN3)2

MP-ID

mp-1078208

Elements

Sites

Density

3.9882

g/cm³

Volume

157.35

Å³

Cell a

6.0599

Cell b

6.0599

Cell c

6.0599

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
20.73	4.2850	28.8	(1,1,0)
29.48	3.0299	100.0	(2,1,1)
34.72	2.5840	1.4	(2,2,1)
36.31	2.4739	19.9	(2,2,2)
42.18	2.1425	19.7	(2,2,0)
46.17	1.9661	2.8	(3,2,2)
47.44	1.9163	24.7	(3,2,1)
52.30	1.7493	27.8	(3,3,2)
55.73	1.6493	1.2	(3,3,3)
61.18	1.5150	9.4	(4,2,2)
64.31	1.4486	1.1	(4,3,2)
65.33	1.4283	14.5	(4,3,3)
69.35	1.3550	17.4	(4,3,1)
73.27	1.2920	6.5	(4,4,2)
77.11	1.2370	2.4	(4,4,4)
80.88	1.1884	4.7	(5,3,2)
84.62	1.1452	16.1	(5,4,3)

Get direct link

Energy Properties

Formation Energy/atom

1.61183

eV/atom

Energy/atom

-4.50854

eV/atom

Energy above Hull

2.2433

eV/atom

Uncorrected Energy

-4.2679

eV/atom

Volume/atom

17.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012710

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

0.0512

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6306

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.727

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)

aaadnaui aaadszvs aaaefhtw aaaeucgd aaafyiie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078208

Reference Citation

The crystal structure and related material properties of Ca(IN3)2 were obtained from the Materials Project database (MP-ID: mp-1078208, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca(IN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05988956
_cell_length_b   6.05988956
_cell_length_c   6.05988956
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(IN3)2
_chemical_formula_sum   'Ca1 I2 N6'
_cell_volume   157.35448641
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  I  I1  1  0.75000000  0.75000000  0.75000000  1.0
  I  I2  1  0.25000000  0.25000000  0.25000000  1.0
  N  N3  1  0.64137500  0.64137500  0.35862500  1.0
  N  N4  1  0.35862500  0.64137500  0.35862500  1.0
  N  N5  1  0.64137500  0.35862500  0.35862500  1.0
  N  N6  1  0.35862500  0.35862500  0.64137500  1.0
  N  N7  1  0.64137500  0.35862500  0.64137500  1.0
  N  N8  1  0.35862500  0.64137500  0.64137500  1.0

Get direct link