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Al4SnH8

Alexandria ALEX

Alex-ID: agm007342008 · Space group: P1 (#1)

Basic Information

Formula
Al4SnH8
Alex-ID
agm007342008
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.50
ų
Cell a
4.5123
Å
Cell b
6.6667
Å
Cell c
6.1631
Å
α angle
118.53
°
β angle
99.90
°
γ angle
79.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4SnH8
Al
4.00 · 30.8%
Sn
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-44.7763
eV
Raw total energy
-44.7763
eV

Electronic Structure

Indirect band gap
1.1053
eV
Direct band gap
1.2934
eV
DOS at Fermi level
-0.0031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_492_spg1

Decomposition

Al Sn AlH3

Computed at

2024-02-08 20:19:44

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: agm007342008).

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 agm007342008
data_agm007342008
_cell_length_a     4.51235
_cell_length_b     6.66665
_cell_length_c     6.16307
_cell_angle_alpha  118.53232
_cell_angle_beta   99.89744
_cell_angle_gamma  79.82487
_cell_volume       159.49709
_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 0.76987 0.17630 0.15078 1.00000
  Al2 Al 0.36888 0.07125 0.47702 1.00000
  Al3 Al 0.98778 0.67624 0.67312 1.00000
  Al4 Al 0.22966 0.33948 0.93555 1.00000
  Sn1 Sn 0.43531 0.63940 0.41560 1.00000
  H1 H 0.12200 0.21550 0.34513 1.00000
  H2 H 0.51197 0.29808 0.73726 1.00000
  H3 H 0.91207 0.33457 0.05505 1.00000
  H4 H 0.07438 0.12940 0.66238 1.00000
  H5 H 0.01322 0.53673 0.84399 1.00000
  H6 H 0.96680 0.92421 0.94375 1.00000
  H7 H 0.44956 0.09854 0.95007 1.00000
  H8 H 0.65849 0.06029 0.31030 1.00000
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