Navigation

HEAS Data Platform · Materials Science Database

AlSbH6

Alexandria ALEX

Alex-ID: agm079196964 · Space group: P1 (#1)

Basic Information

Formula
AlSbH6
Alex-ID
agm079196964
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.87
ų
Cell a
4.6204
Å
Cell b
4.7854
Å
Cell c
6.3614
Å
α angle
73.02
°
β angle
61.00
°
γ angle
66.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSbH6
Al
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2250
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-26.3011
eV
Raw total energy
-26.3011
eV

Electronic Structure

Indirect band gap
2.6159
eV
Direct band gap
2.8970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2_spg12

Decomposition

SbH3 AlH3

Computed at

2025-06-25 20:09:24

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: agm079196964).

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 agm079196964
data_agm079196964
_cell_length_a     4.62038
_cell_length_b     4.78536
_cell_length_c     6.36145
_cell_angle_alpha  73.01949
_cell_angle_beta   61.00234
_cell_angle_gamma  66.37279
_cell_volume       111.86618
_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 0.55612 0.41083 0.31157 1.00000
  Sb1 Sb 0.54591 0.70117 0.75914 1.00000
  H1 H 0.61503 0.30686 0.82961 1.00000
  H2 H 0.42462 0.68843 0.11272 1.00000
  H3 H 0.10146 0.77286 0.86558 1.00000
  H4 H 0.93803 0.18890 0.17723 1.00000
  H5 H 0.57749 0.65492 0.44724 1.00000
  H6 H 0.24133 0.27601 0.49691 1.00000
Get direct link