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Ac2SiCl2

Alexandria ALEX

Alex-ID: agm003397441 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2SiCl2
Alex-ID
agm003397441
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
645.96
ų
Cell a
8.0954
Å
Cell b
9.2213
Å
Cell c
9.4329
Å
α angle
90.00
°
β angle
66.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SiCl2
Ac
8.00 · 40.0%
Si
4.00 · 20.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-1.6716
eV/atom
Corrected total energy
-98.0224
eV
Raw total energy
-98.0224
eV

Electronic Structure

Indirect band gap
0.3987
eV
Direct band gap
0.6470
eV
DOS at Fermi level
-0.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2123_spg14

Decomposition

Ac2SiCl2

Computed at

2022-02-12 00:15:37.447652

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: agm003397441).

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 agm003397441
data_agm003397441
_cell_length_a     8.09540
_cell_length_b     9.22127
_cell_length_c     9.43294
_cell_angle_alpha  90.00000
_cell_angle_beta   66.54039
_cell_angle_gamma  90.00000
_cell_volume       645.96213
_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 0.75876 0.12041 0.10565 1.00000
  Ac2 Ac 0.25876 0.37959 0.10565 1.00000
  Ac3 Ac 0.74124 0.62041 0.89435 1.00000
  Ac4 Ac 0.24124 0.87959 0.89435 1.00000
  Ac5 Ac 0.70785 0.35348 0.51768 1.00000
  Ac6 Ac 0.20785 0.14652 0.51768 1.00000
  Ac7 Ac 0.79215 0.85348 0.48232 1.00000
  Ac8 Ac 0.29215 0.64652 0.48232 1.00000
  Si1 Si 0.49753 0.36310 0.29944 1.00000
  Si2 Si 0.50247 0.63690 0.70056 1.00000
  Si3 Si 0.99753 0.13690 0.29944 1.00000
  Si4 Si 0.00247 0.86310 0.70056 1.00000
  Cl1 Cl 0.62571 0.28496 0.88297 1.00000
  Cl2 Cl 0.12571 0.21504 0.88297 1.00000
  Cl3 Cl 0.87429 0.78496 0.11703 1.00000
  Cl4 Cl 0.37429 0.71504 0.11703 1.00000
  Cl5 Cl 0.99324 0.57373 0.34237 1.00000
  Cl6 Cl 0.49324 0.92627 0.34237 1.00000
  Cl7 Cl 0.50676 0.07373 0.65763 1.00000
  Cl8 Cl 0.00676 0.42627 0.65763 1.00000
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