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HEAS Data Platform · Materials Science Database

Al13Si5H18ClO38

Alexandria ALEX

Alex-ID: agm003280321 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Al13Si5H18ClO38
Alex-ID
agm003280321
Elements
5
Sites
75
Space group
F-43m (#216)
Crystal system
cubic
Volume
696.61
ų
Cell a
9.9503
Å
Cell b
9.9503
Å
Cell c
9.9503
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al13Si5H18ClO38
Al
13.00 · 17.3%
Si
5.00 · 6.7%
H
18.00 · 24.0%
Cl
1.00 · 1.3%
O
38.00 · 50.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-2.6356
eV/atom
Corrected total energy
-521.4556
eV
Raw total energy
-494.7686
eV

Electronic Structure

Indirect band gap
4.2013
eV
Direct band gap
4.3934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C13D18E38_0_spg216

Decomposition

AlH12(ClO2)3 AlHO2 H2O SiO2

Computed at

2022-05-13 20:13:38.448048

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: agm003280321).

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 agm003280321
data_agm003280321
_cell_length_a     9.95028
_cell_length_b     9.95028
_cell_length_c     9.95028
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       696.61169
_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 0.93783 0.23432 0.23432 1.00000
  Al2 Al 0.93783 0.59353 0.23432 1.00000
  Al3 Al 0.93783 0.23432 0.59353 1.00000
  Al4 Al 0.59353 0.23432 0.93783 1.00000
  Al5 Al 0.23432 0.23432 0.93783 1.00000
  Al6 Al 0.59353 0.23432 0.23432 1.00000
  Al7 Al 0.25000 0.25000 0.25000 1.00000
  Al8 Al 0.23432 0.59353 0.93783 1.00000
  Al9 Al 0.23432 0.59353 0.23432 1.00000
  Al10 Al 0.23432 0.23432 0.59353 1.00000
  Al11 Al 0.59353 0.93783 0.23432 1.00000
  Al12 Al 0.23432 0.93783 0.23432 1.00000
  Al13 Al 0.23432 0.93783 0.59353 1.00000
  Si1 Si 0.88676 0.88676 0.33972 1.00000
  Si2 Si 0.88676 0.33972 0.88676 1.00000
  Si3 Si 0.75000 0.75000 0.75000 1.00000
  Si4 Si 0.33972 0.88676 0.88676 1.00000
  Si5 Si 0.88676 0.88676 0.88676 1.00000
  H1 H 0.86784 0.52037 0.09143 1.00000
  H2 H 0.86784 0.09143 0.52037 1.00000
  H3 H 0.65169 0.34831 0.34831 1.00000
  H4 H 0.86784 0.52037 0.52037 1.00000
  H5 H 0.34831 0.34831 0.65169 1.00000
  H6 H 0.65169 0.65169 0.34831 1.00000
  H7 H 0.65169 0.34831 0.65169 1.00000
  H8 H 0.52037 0.09143 0.86784 1.00000
  H9 H 0.34831 0.65169 0.65169 1.00000
  H10 H 0.09143 0.52037 0.86784 1.00000
  H11 H 0.52037 0.52037 0.86784 1.00000
  H12 H 0.52037 0.52037 0.09143 1.00000
  H13 H 0.52037 0.09143 0.52037 1.00000
  H14 H 0.09143 0.52037 0.52037 1.00000
  H15 H 0.34831 0.65169 0.34831 1.00000
  H16 H 0.52037 0.86784 0.09143 1.00000
  H17 H 0.52037 0.86784 0.52037 1.00000
  H18 H 0.09143 0.86784 0.52037 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72208 0.27792 0.27792 1.00000
  O2 O 0.90020 0.45542 0.18897 1.00000
  O3 O 0.90020 0.18897 0.45542 1.00000
  O4 O 0.90020 0.45542 0.45542 1.00000
  O5 O 0.72208 0.72208 0.27792 1.00000
  O6 O 0.72208 0.27792 0.72208 1.00000
  O7 O 0.27792 0.27792 0.72208 1.00000
  O8 O 0.99812 0.72471 0.27906 1.00000
  O9 O 0.99812 0.27906 0.72471 1.00000
  O10 O 0.45542 0.18897 0.90020 1.00000
  O11 O 0.72471 0.99812 0.27906 1.00000
  O12 O 0.99812 0.99812 0.27906 1.00000
  O13 O 0.72471 0.27906 0.99812 1.00000
  O14 O 0.99812 0.27906 0.99812 1.00000
  O15 O 0.47407 0.17531 0.17531 1.00000
  O16 O 0.17531 0.17531 0.17531 1.00000
  O17 O 0.18897 0.45542 0.90020 1.00000
  O18 O 0.45542 0.45542 0.90020 1.00000
  O19 O 0.81735 0.81735 0.54794 1.00000
  O20 O 0.81735 0.54794 0.81735 1.00000
  O21 O 0.27792 0.72208 0.72208 1.00000
  O22 O 0.81735 0.81735 0.81735 1.00000
  O23 O 0.54794 0.81735 0.81735 1.00000
  O24 O 0.45542 0.45542 0.18897 1.00000
  O25 O 0.45542 0.18897 0.45542 1.00000
  O26 O 0.17531 0.47407 0.17531 1.00000
  O27 O 0.17531 0.17531 0.47407 1.00000
  O28 O 0.99812 0.72471 0.99812 1.00000
  O29 O 0.27906 0.99812 0.72471 1.00000
  O30 O 0.27906 0.72471 0.99812 1.00000
  O31 O 0.99812 0.99812 0.72471 1.00000
  O32 O 0.18897 0.45542 0.45542 1.00000
  O33 O 0.27906 0.99812 0.99812 1.00000
  O34 O 0.72471 0.99812 0.99812 1.00000
  O35 O 0.27792 0.72208 0.27792 1.00000
  O36 O 0.45542 0.90020 0.18897 1.00000
  O37 O 0.45542 0.90020 0.45542 1.00000
  O38 O 0.18897 0.90020 0.45542 1.00000
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