InSiIr
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631255 · Space group: F-43m (#216)
Basic Information
Formula
InSiIr
MP-ID
mp-631255
Elements
3
Sites
3
Density
9.2779
g/cm³
Volume
59.98
ų
Cell a
4.3938
Å
Cell b
4.3938
Å
Cell c
4.3938
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.82 | 3.5875 | 87.4 | (1,1,1) |
| 28.73 | 3.1069 | 11.7 | (1,1,0) |
| 41.09 | 2.1969 | 100.0 | (2,1,1) |
| 48.60 | 1.8735 | 43.9 | (2,2,1) |
| 50.91 | 1.7938 | 3.4 | (2,2,2) |
| 59.51 | 1.5534 | 16.7 | (2,2,0) |
| 65.48 | 1.4255 | 17.9 | (3,1,1) |
| 67.40 | 1.3894 | 4.6 | (3,2,1) |
| 74.86 | 1.2684 | 34.0 | (3,3,2) |
| 80.28 | 1.1958 | 13.5 | (3,3,3) |
| 89.15 | 1.0984 | 11.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.68477
eV/atom
Energy/atom
-4.98954
eV/atom
Energy above Hull
1.1504
eV/atom
Uncorrected Energy
-4.9895
eV/atom
Volume/atom
19.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
101.347
GPa
GVRH
-148.274
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
1.928
Pugh Ratio K/G
-0.684
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
7.373
Lame λ
200.196
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
10.4111
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.720%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1766
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.420
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
In-rich Multi-Component
Matrix Element
In · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.3730
Homogeneous Poisson ν
1.9280
Homogeneity
1.9280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631255
Reference Citation
The crystal structure and related material properties of InSiIr were obtained from the Materials Project database (MP-ID: mp-631255, 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_InSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39377769
_cell_length_b 4.39377769
_cell_length_c 4.39377769
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSiIr
_chemical_formula_sum 'In1 Si1 Ir1'
_cell_volume 59.97900271
_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
In In0 1 0.75000000 0.75000000 0.75000000 1.0
Si Si1 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1.0
