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Ac3Si2Cl

Alexandria ALEX

Alex-ID: agm005754467 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Si2Cl
Alex-ID
agm005754467
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
386.55
ų
Cell a
4.7093
Å
Cell b
8.2950
Å
Cell c
10.3280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Si2Cl
Ac
6.00 · 50.0%
Si
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3968
eV/atom
Formation energy
-0.6656
eV/atom
Corrected total energy
-56.8373
eV
Raw total energy
-56.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.7112
Total magnetisation
1.2598
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ac2SiCl2 Ac3Si2 AcSi

Computed at

2023-08-24 22:02:29.622632

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: agm005754467).

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 agm005754467
data_agm005754467
_cell_length_a     4.70926
_cell_length_b     8.29501
_cell_length_c     10.32801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63958
_cell_volume       386.55233
_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 0.62427 0.24645 0.05435 1.00000
  Ac2 Ac 0.13341 0.26555 0.75000 1.00000
  Ac3 Ac 0.62427 0.24645 0.44565 1.00000
  Ac4 Ac 0.86659 0.73445 0.25000 1.00000
  Ac5 Ac 0.37573 0.75355 0.94565 1.00000
  Ac6 Ac 0.37573 0.75355 0.55435 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.48219 0.96341 0.25000 1.00000
  Si4 Si 0.51781 0.03659 0.75000 1.00000
  Cl1 Cl 0.21114 0.42315 0.25000 1.00000
  Cl2 Cl 0.78886 0.57685 0.75000 1.00000
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