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Sn4H12Ir

Alexandria ALEX

Alex-ID: agm079379779 · Space group: P1 (#1)

Basic Information

Formula
Sn4H12Ir
Alex-ID
agm079379779
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.28
ų
Cell a
6.8843
Å
Cell b
5.6146
Å
Cell c
6.6633
Å
α angle
111.00
°
β angle
109.64
°
γ angle
94.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4H12Ir
Sn
4.00 · 23.5%
H
12.00 · 70.6%
Ir
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
0.1110
eV/atom
Corrected total energy
-61.8626
eV
Raw total energy
-61.8626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_2123_spg1

Decomposition

SnH2 Sn2Ir H2

Computed at

2025-05-27 23:45:07

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: agm079379779).

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 agm079379779
data_agm079379779
_cell_length_a     6.88428
_cell_length_b     5.61457
_cell_length_c     6.66325
_cell_angle_alpha  110.99824
_cell_angle_beta   109.64210
_cell_angle_gamma  94.78905
_cell_volume       220.27953
_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
  Sn1 Sn 0.09388 0.08409 0.47639 1.00000
  Sn2 Sn 0.53739 0.62815 0.57410 1.00000
  Sn3 Sn 0.47867 0.90752 0.08163 1.00000
  Sn4 Sn 0.81634 0.40104 0.01563 1.00000
  H1 H 0.10820 0.14618 0.08955 1.00000
  H2 H 0.18723 0.25831 0.88356 1.00000
  H3 H 0.62243 0.38394 0.71898 1.00000
  H4 H 0.84754 0.06687 0.26551 1.00000
  H5 H 0.17572 0.79681 0.81913 1.00000
  H6 H 0.89425 0.73449 0.54387 1.00000
  H7 H 0.57637 0.14490 0.95602 1.00000
  H8 H 0.23016 0.40799 0.55287 1.00000
  H9 H 0.88034 0.80255 0.88328 1.00000
  H10 H 0.80142 0.10534 0.68330 1.00000
  H11 H 0.50921 0.25743 0.31019 1.00000
  H12 H 0.23447 0.88037 0.34342 1.00000
  Ir1 Ir 0.00638 0.99403 0.80258 1.00000
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