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Al8SbH6

Alexandria ALEX

Alex-ID: agm072116475 · Space group: C2/m (#12)

Basic Information

Formula
Al8SbH6
Alex-ID
agm072116475
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.95
ų
Cell a
5.9527
Å
Cell b
5.9527
Å
Cell c
8.0380
Å
α angle
70.21
°
β angle
109.79
°
γ angle
121.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8SbH6
Al
8.00 · 53.3%
Sb
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2747
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-50.6871
eV
Raw total energy
-50.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

Al AlSb AlH3

Computed at

2025-04-29 17:09:44

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: agm072116475).

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 agm072116475
data_agm072116475
_cell_length_a     5.95270
_cell_length_b     5.95270
_cell_length_c     8.03796
_cell_angle_alpha  70.21165
_cell_angle_beta   109.78835
_cell_angle_gamma  121.89318
_cell_volume       222.95290
_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 0.21739 0.78261 0.56484 1.00000
  Al2 Al 0.78261 0.21739 0.43516 1.00000
  Al3 Al 0.22301 0.24400 0.32342 1.00000
  Al4 Al 0.25874 0.74126 0.26099 1.00000
  Al5 Al 0.75600 0.77699 0.32342 1.00000
  Al6 Al 0.77699 0.75600 0.67658 1.00000
  Al7 Al 0.74126 0.25874 0.73901 1.00000
  Al8 Al 0.24400 0.22301 0.67658 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52756 0.87231 0.15638 1.00000
  H2 H 0.58382 0.41618 0.29224 1.00000
  H3 H 0.12769 0.47244 0.15638 1.00000
  H4 H 0.47244 0.12769 0.84362 1.00000
  H5 H 0.41618 0.58382 0.70776 1.00000
  H6 H 0.87231 0.52756 0.84362 1.00000
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