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Al2SnH6Ir

Alexandria ALEX

Alex-ID: agm007455884 · Space group: C2/c (#15)

Basic Information

Formula
Al2SnH6Ir
Alex-ID
agm007455884
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.10
ų
Cell a
6.4533
Å
Cell b
6.4533
Å
Cell c
5.7272
Å
α angle
92.52
°
β angle
92.52
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SnH6Ir
Al
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3165
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-78.6028
eV
Raw total energy
-78.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1838_spg15

Decomposition

SnH2 AlH3 AlH6Ir Al21Ir8

Computed at

2024-02-09 12:26:04

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: agm007455884).

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 agm007455884
data_agm007455884
_cell_length_a     6.45327
_cell_length_b     6.45327
_cell_length_c     5.72724
_cell_angle_alpha  92.51841
_cell_angle_beta   92.51841
_cell_angle_gamma  65.13354
_cell_volume       216.10285
_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
  Al1 Al 0.83215 0.62298 0.35739 1.00000
  Al2 Al 0.37702 0.16785 0.14261 1.00000
  Al3 Al 0.16785 0.37702 0.64261 1.00000
  Al4 Al 0.62298 0.83215 0.85739 1.00000
  Sn1 Sn 0.07360 0.92640 0.75000 1.00000
  Sn2 Sn 0.92640 0.07360 0.25000 1.00000
  H1 H 0.48420 0.25748 0.75522 1.00000
  H2 H 0.74252 0.51580 0.74478 1.00000
  H3 H 0.51580 0.74252 0.24478 1.00000
  H4 H 0.25748 0.48420 0.25522 1.00000
  H5 H 0.70794 0.86656 0.56438 1.00000
  H6 H 0.13344 0.29206 0.93562 1.00000
  H7 H 0.29206 0.13344 0.43562 1.00000
  H8 H 0.86656 0.70794 0.06438 1.00000
  H9 H 0.32964 0.62490 0.01221 1.00000
  H10 H 0.37510 0.67036 0.48779 1.00000
  H11 H 0.67036 0.37510 0.98779 1.00000
  H12 H 0.62490 0.32964 0.51221 1.00000
  Ir1 Ir 0.46703 0.53297 0.75000 1.00000
  Ir2 Ir 0.53297 0.46703 0.25000 1.00000
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