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PaSnCl6

Alexandria ALEX

Alex-ID: agm003765629 · Space group: R-3 (#148)

Basic Information

Formula
PaSnCl6
Alex-ID
agm003765629
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.78
ų
Cell a
6.9284
Å
Cell b
6.9289
Å
Cell c
7.5009
Å
α angle
62.49
°
β angle
62.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSnCl6
Pa
1.00 · 12.5%
Sn
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.9913
eV/atom
Corrected total energy
-36.9551
eV
Raw total energy
-36.9551
eV

Electronic Structure

Indirect band gap
0.3946
eV
Direct band gap
0.4044
eV
DOS at Fermi level
1.3242
Total magnetisation
1.0095
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

PaCl5 SnCl2 Sn

Computed at

2022-04-20 00:20:10.930041

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: agm003765629).

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 agm003765629
data_agm003765629
_cell_length_a     6.92842
_cell_length_b     6.92893
_cell_length_c     7.50090
_cell_angle_alpha  62.48933
_cell_angle_beta   62.48614
_cell_angle_gamma  59.99904
_cell_volume       263.77908
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.08583 0.39192 0.75828 1.00000
  Cl2 Cl 0.76384 0.08594 0.75836 1.00000
  Cl3 Cl 0.60811 0.23601 0.24180 1.00000
  Cl4 Cl 0.23616 0.91406 0.24164 1.00000
  Cl5 Cl 0.91417 0.60808 0.24172 1.00000
  Cl6 Cl 0.39189 0.76399 0.75820 1.00000
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