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AcAl2SiH2

Alexandria ALEX

Alex-ID: agm004746576 · Space group: P2_1/m (#11)

Basic Information

Formula
AcAl2SiH2
Alex-ID
agm004746576
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.13
ų
Cell a
5.7077
Å
Cell b
6.4820
Å
Cell c
6.5696
Å
α angle
124.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2SiH2
Ac
2.00 · 16.7%
Al
4.00 · 33.3%
Si
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.2060
eV/atom
Corrected total energy
-49.4755
eV
Raw total energy
-49.4755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_219_spg11

Decomposition

AcAlH6 AcAlSiH Si Al

Computed at

2022-07-11 21:59:19.908876

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: agm004746576).

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 agm004746576
data_agm004746576
_cell_length_a     5.70766
_cell_length_b     6.48197
_cell_length_c     6.56962
_cell_angle_alpha  124.98803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.12861
_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
  Ac1 Ac 0.75000 0.24645 0.75791 1.00000
  Ac2 Ac 0.25000 0.75355 0.24209 1.00000
  Al1 Al 0.50466 0.26806 0.25459 1.00000
  Al2 Al 0.99534 0.26806 0.25459 1.00000
  Al3 Al 0.00466 0.73194 0.74541 1.00000
  Al4 Al 0.49534 0.73194 0.74541 1.00000
  Si1 Si 0.25000 0.12356 0.86229 1.00000
  Si2 Si 0.75000 0.87644 0.13771 1.00000
  H1 H 0.25000 0.19677 0.38245 1.00000
  H2 H 0.25000 0.54185 0.44567 1.00000
  H3 H 0.75000 0.80323 0.61755 1.00000
  H4 H 0.75000 0.45815 0.55433 1.00000
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