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CsAl5H11

Alexandria ALEX

Alex-ID: agm006533713 · Space group: P1 (#1)

Basic Information

Formula
CsAl5H11
Alex-ID
agm006533713
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.21
ų
Cell a
4.9721
Å
Cell b
8.2008
Å
Cell c
6.8830
Å
α angle
112.01
°
β angle
106.35
°
γ angle
110.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl5H11
Cs
1.00 · 5.9%
Al
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0336
eV/atom
Corrected total energy
-55.7917
eV
Raw total energy
-55.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_189_spg1

Decomposition

AlH3 CsAlH4 Al

Computed at

2024-02-26 10:34:04

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: agm006533713).

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 agm006533713
data_agm006533713
_cell_length_a     4.97213
_cell_length_b     8.20078
_cell_length_c     6.88304
_cell_angle_alpha  112.01078
_cell_angle_beta   106.35459
_cell_angle_gamma  110.21190
_cell_volume       215.20557
_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
  Cs1 Cs 0.12828 0.94833 0.97888 1.00000
  Al1 Al 0.25010 0.45008 0.40286 1.00000
  Al2 Al 0.86078 0.35554 0.58353 1.00000
  Al3 Al 0.44935 0.40025 0.80763 1.00000
  Al4 Al 0.58917 0.67767 0.26193 1.00000
  Al5 Al 0.44624 0.03478 0.57924 1.00000
  H1 H 0.82358 0.52933 0.81936 1.00000
  H2 H 0.17341 0.47412 0.15775 1.00000
  H3 H 0.09835 0.57418 0.56281 1.00000
  H4 H 0.88579 0.23134 0.29872 1.00000
  H5 H 0.60092 0.44773 0.09896 1.00000
  H6 H 0.52038 0.67274 0.00273 1.00000
  H7 H 0.63461 0.66905 0.51459 1.00000
  H8 H 0.48843 0.33564 0.40057 1.00000
  H9 H 0.55495 0.96858 0.76919 1.00000
  H10 H 0.48073 0.86833 0.35058 1.00000
  H11 H 0.01494 0.86229 0.41069 1.00000
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