Basic Information
Formula
Sn4Ir
MP-ID
mp-31277
Elements
2
Sites
20
Density
9.5420
g/cm³
Volume
464.34
ų
Cell a
6.3057
Å
Cell b
6.3057
Å
Cell c
12.5004
Å
α Angle
104.61
°
β Angle
104.61
°
γ Angle
90.00
°
Space Group
I4_1/acd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.17 | 5.8391 | 38.5 | (0,0,2) |
| 21.33 | 4.1655 | 36.9 | (1,-1,1) |
| 28.31 | 3.1528 | 7.0 | (2,0,-1) |
| 30.48 | 2.9324 | 68.9 | (1,1,-4) |
| 30.62 | 2.9195 | 22.1 | (0,0,4) |
| 31.97 | 2.7996 | 4.4 | (1,-2,0) |
| 31.97 | 2.7996 | 13.3 | (2,1,-1) |
| 32.27 | 2.7742 | 35.2 | (2,0,-3) |
| 33.81 | 2.6514 | 50.6 | (2,-1,-2) |
| 33.81 | 2.6514 | 30.3 | (2,-1,1) |
| 37.25 | 2.4142 | 36.5 | (2,-1,-3) |
| 37.25 | 2.4142 | 21.9 | (2,-1,2) |
| 40.46 | 2.2294 | 32.5 | (2,-2,0) |
| 41.95 | 2.1538 | 3.6 | (2,-1,-4) |
| 41.95 | 2.1538 | 2.2 | (2,-1,3) |
| 42.19 | 2.1422 | 100.0 | (2,0,-5) |
| 43.45 | 2.0827 | 3.2 | (2,-2,-2) |
| 43.45 | 2.0827 | 9.7 | (2,2,-4) |
| 43.75 | 2.0690 | 24.0 | (1,1,-6) |
| 46.18 | 1.9656 | 27.9 | (3,-1,-2) |
| 46.18 | 1.9656 | 46.5 | (3,1,-3) |
| 46.67 | 1.9464 | 4.8 | (0,0,6) |
| 47.62 | 1.9096 | 2.1 | (2,-1,-5) |
| 47.62 | 1.9096 | 6.2 | (1,2,-6) |
Energy Properties
Formation Energy/atom
-0.15946
eV/atom
Energy/atom
-30.42828
eV/atom
Energy above Hull
0.0270
eV/atom
Uncorrected Energy
-30.4283
eV/atom
Volume/atom
23.22
ų
c/a Ratio
1.9824
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
71.396
GPa
GVRH
37.376
GPa
Young's Modulus E
95.469
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.910
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.088
Lame λ
46.479
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.871
Family
Binary Alloy
Matrix Element
Sn · 0.800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31277
Reference Citation
The crystal structure and related material properties of Sn4Ir were obtained from the Materials Project database (MP-ID: mp-31277, 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_Sn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30565029
_cell_length_b 6.30565046
_cell_length_c 12.50036787
_cell_angle_alpha 104.60883776
_cell_angle_beta 104.60884099
_cell_angle_gamma 90.00000313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Ir
_chemical_formula_sum 'Sn16 Ir4'
_cell_volume 464.33652332
_cell_formula_units_Z 4
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 0.86493303 0.11708082 0.87808490 1.0
Sn Sn1 1 0.23899592 0.48684713 0.62191510 1.0
Sn Sn2 1 0.88291918 0.13506697 0.62191510 1.0
Sn Sn3 1 0.98684713 0.38291918 0.12191510 1.0
Sn Sn4 1 0.48684713 0.23899592 0.12191510 1.0
Sn Sn5 1 0.38291918 0.98684713 0.62191510 1.0
Sn Sn6 1 0.73899592 0.63506697 0.62191510 1.0
Sn Sn7 1 0.36493303 0.26100408 0.87808490 1.0
Sn Sn8 1 0.01315287 0.61708082 0.87808490 1.0
Sn Sn9 1 0.11708082 0.86493303 0.37808490 1.0
Sn Sn10 1 0.76100408 0.51315287 0.37808490 1.0
Sn Sn11 1 0.13506697 0.88291918 0.12191510 1.0
Sn Sn12 1 0.51315287 0.76100408 0.87808490 1.0
Sn Sn13 1 0.61708082 0.01315287 0.37808490 1.0
Sn Sn14 1 0.26100408 0.36493303 0.37808490 1.0
Sn Sn15 1 0.63506697 0.73899592 0.12191510 1.0
Ir Ir16 1 0.37500000 0.62500000 0.25000000 1.0
Ir Ir17 1 0.12500000 0.87500000 0.75000000 1.0
Ir Ir18 1 0.62500000 0.37500000 0.75000000 1.0
Ir Ir19 1 0.87500000 0.12500000 0.25000000 1.0
