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AlSi(HO3)2

Alexandria ALEX

Alex-ID: agm007488660 · Space group: C2/m (#12)

Basic Information

Formula
AlSi(HO3)2
Alex-ID
agm007488660
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.30
ų
Cell a
4.6060
Å
Cell b
5.3055
Å
Cell c
4.8010
Å
α angle
123.51
°
β angle
117.64
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSi(HO3)2
Al
1.00 · 10.0%
Si
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3383
eV/atom
Formation energy
-1.9464
eV/atom
Corrected total energy
-64.8616
eV
Raw total energy
-60.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1118
eV
DOS at Fermi level
1.9568
Total magnetisation
3.0157
μB

Additional Information

Prototype ID

ABC2D6_2241_spg5

Decomposition

AlHO2 Si6O13 AlO5 H2O

Computed at

2024-02-10 12:18:59

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: agm007488660).

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 agm007488660
data_agm007488660
_cell_length_a     4.60595
_cell_length_b     5.30551
_cell_length_c     4.80100
_cell_angle_alpha  123.50915
_cell_angle_beta   117.63984
_cell_angle_gamma  89.98291
_cell_volume       81.29622
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.38681 0.77120 0.04124 1.00000
  H2 H 0.61319 0.22880 0.95876 1.00000
  O1 O 0.15956 0.15831 0.33483 1.00000
  O2 O 0.84044 0.84169 0.66517 1.00000
  O3 O 0.59039 0.76159 0.02311 1.00000
  O4 O 0.16062 0.67749 0.33483 1.00000
  O5 O 0.83938 0.32251 0.66517 1.00000
  O6 O 0.40961 0.23841 0.97689 1.00000
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