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Ac6Si2SbCl3

Alexandria ALEX

Alex-ID: agm004599136 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Si2SbCl3
Alex-ID
agm004599136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.34
ų
Cell a
4.5989
Å
Cell b
8.9446
Å
Cell c
10.0101
Å
α angle
99.17
°
β angle
103.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Si2SbCl3
Ac
6.00 · 50.0%
Si
2.00 · 16.7%
Sb
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.3737
eV/atom
Corrected total energy
-59.8652
eV
Raw total energy
-59.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0926
eV
DOS at Fermi level
5.7653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Ac2SiCl AcCl3 Ac AcSb

Computed at

2022-06-29 16:07:44.783174

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: agm004599136).

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 agm004599136
data_agm004599136
_cell_length_a     4.59886
_cell_length_b     8.94459
_cell_length_c     10.01007
_cell_angle_alpha  99.16958
_cell_angle_beta   103.28011
_cell_angle_gamma  90.00000
_cell_volume       395.34423
_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 0.32814 0.89265 0.65627 1.00000
  Ac2 Ac 0.67122 0.57370 0.34244 1.00000
  Ac3 Ac 0.67186 0.10735 0.34373 1.00000
  Ac4 Ac 0.00942 0.26290 0.01884 1.00000
  Ac5 Ac 0.99058 0.73710 0.98116 1.00000
  Ac6 Ac 0.32878 0.42630 0.65756 1.00000
  Si1 Si 0.83196 0.66419 0.66392 1.00000
  Si2 Si 0.16804 0.33581 0.33608 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83675 0.16532 0.67351 1.00000
  Cl3 Cl 0.16325 0.83468 0.32649 1.00000
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