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Cs2Al2H5

Alexandria ALEX

Alex-ID: agm007136559 · Space group: Cc (#9)

Basic Information

Formula
Cs2Al2H5
Alex-ID
agm007136559
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
415.39
ų
Cell a
7.0550
Å
Cell b
7.0550
Å
Cell c
13.1773
Å
α angle
64.94
°
β angle
64.94
°
γ angle
45.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Al2H5
Cs
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-53.1535
eV
Raw total energy
-53.1535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1886_spg9

Decomposition

Cs3Al2H9 Cs Al

Computed at

2024-03-15 18:49:53.908785

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: agm007136559).

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 agm007136559
data_agm007136559
_cell_length_a     7.05496
_cell_length_b     7.05496
_cell_length_c     13.17727
_cell_angle_alpha  64.94448
_cell_angle_beta   64.94448
_cell_angle_gamma  45.47613
_cell_volume       415.39302
_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 0.56466 0.01293 0.99040 1.00000
  Cs2 Cs 0.01293 0.56466 0.49040 1.00000
  Cs3 Cs 0.74624 0.24875 0.19644 1.00000
  Cs4 Cs 0.24875 0.74624 0.69644 1.00000
  Al1 Al 0.50334 0.05350 0.69992 1.00000
  Al2 Al 0.34749 0.00448 0.30878 1.00000
  Al3 Al 0.05350 0.50334 0.19992 1.00000
  Al4 Al 0.00448 0.34749 0.80878 1.00000
  H1 H 0.79054 0.69018 0.72269 1.00000
  H2 H 0.33849 0.98679 0.84278 1.00000
  H3 H 0.69018 0.79054 0.22269 1.00000
  H4 H 0.98679 0.33849 0.34278 1.00000
  H5 H 0.12543 0.64066 0.23931 1.00000
  H6 H 0.84500 0.24878 0.81579 1.00000
  H7 H 0.64066 0.12543 0.73931 1.00000
  H8 H 0.24878 0.84500 0.31579 1.00000
  H9 H 0.41310 0.92982 0.43325 1.00000
  H10 H 0.92982 0.41310 0.93325 1.00000
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