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Ac(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674099 · Space group: P-1 (#2)

Basic Information

Formula
Ac(S3Cl)2
Alex-ID
agm005674099
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.37
ų
Cell a
4.5945
Å
Cell b
7.6277
Å
Cell c
9.6473
Å
α angle
115.74
°
β angle
82.56
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(S3Cl)2
Ac
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-1.2766
eV/atom
Corrected total energy
-42.8706
eV
Raw total energy
-38.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3217_spg2

Decomposition

S8Cl AcS13 AcCl3

Computed at

2023-07-09 18:44:36.950155

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: agm005674099).

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 agm005674099
data_agm005674099
_cell_length_a     4.59455
_cell_length_b     7.62768
_cell_length_c     9.64725
_cell_angle_alpha  115.74338
_cell_angle_beta   82.55976
_cell_angle_gamma  89.98722
_cell_volume       301.37054
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.79771 0.42358 0.31756 1.00000
  S2 S 0.20229 0.57642 0.68244 1.00000
  S3 S 0.99346 0.79017 0.64787 1.00000
  S4 S 0.95151 0.34660 0.62860 1.00000
  S5 S 0.04849 0.65340 0.37140 1.00000
  S6 S 0.00654 0.20983 0.35213 1.00000
  Cl1 Cl 0.49241 0.79725 0.04921 1.00000
  Cl2 Cl 0.50759 0.20275 0.95079 1.00000
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