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Ac2SiCl2

Alexandria ALEX

Alex-ID: agm014038280 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2SiCl2
Alex-ID
agm014038280
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.10
ų
Cell a
10.5981
Å
Cell b
10.5981
Å
Cell c
10.5981
Å
α angle
24.86
°
β angle
24.86
°
γ angle
24.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SiCl2
Ac
2.00 · 40.0%
Si
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.8124
eV/atom
Corrected total energy
-25.2096
eV
Raw total energy
-25.2096
eV

Electronic Structure

Indirect band gap
0.5281
eV
Direct band gap
0.5418
eV
DOS at Fermi level
0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4024_spg12

Decomposition

Ac2SiCl2

Computed at

2024-11-27 19:44:30.892874

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: agm014038280).

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 agm014038280
data_agm014038280
_cell_length_a     10.59806
_cell_length_b     10.59806
_cell_length_c     10.59806
_cell_angle_alpha  24.86297
_cell_angle_beta   24.86297
_cell_angle_gamma  24.86297
_cell_volume       185.09513
_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 0.39038 0.39038 0.39038 1.00000
  Ac2 Ac 0.60962 0.60962 0.60962 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.77546 0.77546 0.77546 1.00000
  Cl2 Cl 0.22454 0.22454 0.22454 1.00000
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