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In8Sn2Ir

Alexandria ALEX

Alex-ID: agm012188693 · Space group: Immm (#71)

Basic Information

Formula
In8Sn2Ir
Alex-ID
agm012188693
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
293.06
ų
Cell a
10.9456
Å
Cell b
10.9456
Å
Cell c
10.9456
Å
α angle
156.72
°
β angle
145.49
°
γ angle
42.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Sn2Ir
In
8.00 · 72.7%
Sn
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-38.6746
eV
Raw total energy
-38.6746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_151_spg12

Decomposition

Sn2Ir In

Computed at

2024-05-29 13:02:58.068089

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012188693).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012188693
data_agm012188693
_cell_length_a     10.94558
_cell_length_b     10.94558
_cell_length_c     10.94558
_cell_angle_alpha  156.71699
_cell_angle_beta   145.49052
_cell_angle_gamma  42.04697
_cell_volume       293.05928
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.87922 0.11381 0.76540 1.00000
  In2 In 0.65159 0.88619 0.76540 1.00000
  In3 In 0.21384 0.71384 0.50000 1.00000
  In4 In 0.26465 0.50000 0.76465 1.00000
  In5 In 0.78616 0.28616 0.50000 1.00000
  In6 In 0.34841 0.11381 0.23460 1.00000
  In7 In 0.12078 0.88619 0.23460 1.00000
  In8 In 0.73535 0.50000 0.23535 1.00000
  Sn1 Sn 0.67399 0.67399 0.00000 1.00000
  Sn2 Sn 0.32601 0.32601 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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