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CaAl2SiH6

Alexandria ALEX

Alex-ID: agm008002592 · Space group: C2/c (#15)

Basic Information

Formula
CaAl2SiH6
Alex-ID
agm008002592
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.16
ų
Cell a
7.9402
Å
Cell b
7.9402
Å
Cell c
4.1430
Å
α angle
82.72
°
β angle
82.72
°
γ angle
115.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2SiH6
Ca
2.00 · 10.0%
Al
4.00 · 20.0%
Si
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-70.4484
eV
Raw total energy
-70.4484
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.9073
eV
DOS at Fermi level
-0.0473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_556_spg15

Decomposition

CaAlH5 AlH3 Si Al

Computed at

2024-08-07 21:07:18.586093

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: agm008002592).

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 agm008002592
data_agm008002592
_cell_length_a     7.94018
_cell_length_b     7.94018
_cell_length_c     4.14302
_cell_angle_alpha  82.72389
_cell_angle_beta   82.72389
_cell_angle_gamma  115.43125
_cell_volume       229.16447
_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
  Ca1 Ca 0.19518 0.80482 0.75000 1.00000
  Ca2 Ca 0.80482 0.19518 0.25000 1.00000
  Al1 Al 0.36230 0.20722 0.20665 1.00000
  Al2 Al 0.79278 0.63770 0.29335 1.00000
  Al3 Al 0.63770 0.79278 0.79335 1.00000
  Al4 Al 0.20722 0.36230 0.70665 1.00000
  Si1 Si 0.63882 0.36118 0.75000 1.00000
  Si2 Si 0.36118 0.63882 0.25000 1.00000
  H1 H 0.97868 0.29017 0.67989 1.00000
  H2 H 0.70983 0.02132 0.82011 1.00000
  H3 H 0.02132 0.70983 0.32011 1.00000
  H4 H 0.29017 0.97868 0.17989 1.00000
  H5 H 0.20054 0.15152 0.56290 1.00000
  H6 H 0.84848 0.79946 0.93710 1.00000
  H7 H 0.79946 0.84848 0.43710 1.00000
  H8 H 0.15152 0.20054 0.06290 1.00000
  H9 H 0.19501 0.51712 0.98654 1.00000
  H10 H 0.48288 0.80499 0.51346 1.00000
  H11 H 0.80499 0.48288 0.01346 1.00000
  H12 H 0.51712 0.19501 0.48654 1.00000
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