SnIrSe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631308 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SnIrSe2

MP-ID

mp-631308

Elements

Sites

Density

10.1370

g/cm³

Volume

76.80

Å³

Cell a

4.7712

Cell b

4.7712

Cell c

4.7712

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
22.83	3.8957	14.3	(1,1,1)
26.42	3.3738	2.6	(1,1,0)
37.71	2.3856	100.0	(2,1,1)
44.54	2.0345	8.0	(2,2,1)
54.39	1.6869	17.4	(2,2,0)
59.74	1.5480	3.5	(3,2,2)
68.07	1.3773	35.9	(3,3,2)
72.84	1.2986	2.7	(3,3,3)
80.53	1.1928	11.5	(4,2,2)
85.05	1.1405	2.7	(4,3,2)

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Energy Properties

Formation Energy/atom

0.45457

eV/atom

Energy/atom

-25.97759

eV/atom

Energy above Hull

0.9588

eV/atom

Uncorrected Energy

-4.4273

eV/atom

Volume/atom

19.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

K_VRH

102.888

GPa

G_VRH

-236.888

GPa

Young's Modulus E

GPa

Poisson Ratio ν

5.451

Pugh Ratio K/G

-0.434

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

8.478

Lame λ

260.813

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

7.6769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2499

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

8.4780

Homogeneous Poisson ν

5.4510

Homogeneity

5.4510

Related Tasks

Related computation task IDs (5)

aaadduad aaadoaym aaadwpbn aaaeshwk aaafcwyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631308

Reference Citation

The crystal structure and related material properties of SnIrSe2 were obtained from the Materials Project database (MP-ID: mp-631308, 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_SnIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77120725
_cell_length_b   4.77120725
_cell_length_c   4.77120725
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrSe2
_chemical_formula_sum   'Sn1 Ir1 Se2'
_cell_volume   76.80152558
_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
  Sn  Sn0  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.25000000  0.25000000  0.25000000  1.0

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