Navigation

HEAS Data Platform · Materials Science Database

AlSnH6Ir

Alexandria ALEX

Alex-ID: agm007665501 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
AlSnH6Ir
Alex-ID
agm007665501
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
107.43
ų
Cell a
4.2951
Å
Cell b
4.2985
Å
Cell c
6.7805
Å
α angle
95.46
°
β angle
94.32
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSnH6Ir
Al
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.0811
eV/atom
Corrected total energy
-36.7781
eV
Raw total energy
-36.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
1.8225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

AlH6Ir Sn

Computed at

2024-02-09 10:48:58

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: agm007665501).

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 agm007665501
data_agm007665501
_cell_length_a     4.29511
_cell_length_b     4.29854
_cell_length_c     6.78045
_cell_angle_alpha  95.46074
_cell_angle_beta   94.31968
_cell_angle_gamma  119.45090
_cell_volume       107.43191
_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 0.81175 0.18916 0.50039 1.00000
  Sn1 Sn 0.14622 0.84474 0.99992 1.00000
  H1 H 0.47441 0.20722 0.66423 1.00000
  H2 H 0.79619 0.52230 0.33601 1.00000
  H3 H 0.87791 0.87719 0.66312 1.00000
  H4 H 0.39259 0.77473 0.33820 1.00000
  H5 H 0.12821 0.12127 0.33775 1.00000
  H6 H 0.22405 0.61106 0.66057 1.00000
  Ir1 Ir 0.14851 0.85237 0.49989 1.00000
Get direct link