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Ac3SnCl3

Alexandria ALEX

Alex-ID: agm003548482 · Space group: R-3 (#148)

Basic Information

Formula
Ac3SnCl3
Alex-ID
agm003548482
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.32
ų
Cell a
8.2413
Å
Cell b
8.2413
Å
Cell c
9.7465
Å
α angle
64.99
°
β angle
64.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3SnCl3
Ac
6.00 · 42.9%
Sn
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-1.7670
eV/atom
Corrected total energy
-64.9176
eV
Raw total energy
-64.9176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0902
eV
DOS at Fermi level
8.4818
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Ac5Sn3 Ac AcCl3

Computed at

2022-03-23 10:07:53.042583

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: agm003548482).

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 agm003548482
data_agm003548482
_cell_length_a     8.24127
_cell_length_b     8.24127
_cell_length_c     9.74646
_cell_angle_alpha  64.98962
_cell_angle_beta   64.98962
_cell_angle_gamma  60.00000
_cell_volume       500.32230
_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 0.26469 0.59217 0.21463 1.00000
  Ac2 Ac 0.92851 0.26469 0.21463 1.00000
  Ac3 Ac 0.59217 0.92851 0.21463 1.00000
  Ac4 Ac 0.40783 0.07149 0.78537 1.00000
  Ac5 Ac 0.07149 0.73531 0.78537 1.00000
  Ac6 Ac 0.73531 0.40783 0.78537 1.00000
  Sn1 Sn 0.33336 0.33336 0.99991 1.00000
  Sn2 Sn 0.66664 0.66664 0.00009 1.00000
  Cl1 Cl 0.45998 0.79425 0.61802 1.00000
  Cl2 Cl 0.79425 0.12775 0.61802 1.00000
  Cl3 Cl 0.12775 0.45998 0.61802 1.00000
  Cl4 Cl 0.87225 0.54002 0.38198 1.00000
  Cl5 Cl 0.20575 0.87225 0.38198 1.00000
  Cl6 Cl 0.54002 0.20575 0.38198 1.00000
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