Na(Sn3Ir2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203613 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Na(Sn3Ir2)2

MP-ID

mp-3203613

Elements

Sites

Density

10.6244

g/cm³

Volume

235.09

Å³

Cell a

6.9078

Cell b

6.9078

Cell c

6.9078

α Angle

119.42

β Angle

119.42

γ Angle

91.01

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
15.67	5.6559	100.0	(1,0,0)
18.33	4.8413	10.6	(1,1,-1)
25.57	3.4842	13.2	(1,-1,1)
25.57	3.4842	13.2	(1,-1,-1)
25.80	3.4534	34.8	(1,1,0)
25.80	3.4534	11.6	(0,2,-1)
30.13	2.9665	24.5	(1,0,1)
30.52	2.9287	5.5	(2,1,-1)
31.64	2.8280	8.7	(2,0,0)
36.47	2.4637	25.4	(0,0,2)
37.14	2.4207	1.1	(2,2,-2)
39.91	2.2587	58.1	(2,-1,1)
40.23	2.2419	14.0	(2,1,0)
40.23	2.2419	97.9	(2,1,-3)
40.96	2.2036	13.3	(1,-1,2)
40.96	2.2036	39.8	(2,-2,1)
41.11	2.1957	3.0	(1,1,1)
41.11	2.1957	9.1	(3,-1,-1)
41.57	2.1726	32.5	(2,2,-1)
41.57	2.1726	32.5	(2,2,-3)
45.21	2.0056	4.5	(2,0,1)
45.21	2.0056	1.5	(3,-1,-2)
45.63	1.9880	6.9	(3,1,-1)
48.00	1.8953	10.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.34791

eV/atom

Energy/atom

-33.20961

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2096

eV/atom

Volume/atom

21.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sn · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

1.2222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3426

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.715

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.545

Related Tasks

Related computation task IDs (1)

aaahahbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203613

Reference Citation

The crystal structure and related material properties of Na(Sn3Ir2)2 were obtained from the Materials Project database (MP-ID: mp-3203613, 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_Na(Sn3Ir2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90778187
_cell_length_b   6.90778148
_cell_length_c   6.90778208
_cell_angle_alpha   119.41887420
_cell_angle_beta   119.41886848
_cell_angle_gamma   91.00952132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(Sn3Ir2)2
_chemical_formula_sum   'Na1 Sn6 Ir4'
_cell_volume   235.08556754
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.87431918  0.54183522  0.00000000  1.0
  Sn  Sn2  1  0.54183522  0.87431918  1.00000000  1.0
  Sn  Sn3  1  0.12568082  0.12568082  0.66751604  1.0
  Sn  Sn4  1  0.00000000  0.50000000  0.50000000  1.0
  Sn  Sn5  1  0.45816478  0.45816478  0.33248396  1.0
  Sn  Sn6  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir7  1  0.24416481  0.59744639  0.00000000  1.0
  Ir  Ir8  1  0.40255361  0.40255361  0.64671842  1.0
  Ir  Ir9  1  0.59744639  0.24416481  0.00000000  1.0
  Ir  Ir10  1  0.75583519  0.75583519  0.35328158  1.0

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