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LaSmCl6

Alexandria ALEX

Alex-ID: agm071242034 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
LaSmCl6
Alex-ID
agm071242034
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,709.89
ų
Cell a
11.9579
Å
Cell b
11.9579
Å
Cell c
11.9579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmCl6
La
4.00 · 12.5%
Sm
4.00 · 12.5%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-2.7469
eV/atom
Corrected total energy
-156.5976
eV
Raw total energy
-156.5976
eV

Electronic Structure

Indirect band gap
4.4965
eV
Direct band gap
4.4984
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SmCl3 LaCl3

Computed at

2024-08-06 02:05:31.324900

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: agm071242034).

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 agm071242034
data_agm071242034
_cell_length_a     11.95793
_cell_length_b     11.95793
_cell_length_c     11.95793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1709.88767
_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
  La1 La 0.62500 0.62500 0.62500 1.00000
  La2 La 0.87500 0.37500 0.12500 1.00000
  La3 La 0.37500 0.12500 0.87500 1.00000
  La4 La 0.12500 0.87500 0.37500 1.00000
  Sm1 Sm 0.12500 0.12500 0.12500 1.00000
  Sm2 Sm 0.37500 0.87500 0.62500 1.00000
  Sm3 Sm 0.87500 0.62500 0.37500 1.00000
  Sm4 Sm 0.62500 0.37500 0.87500 1.00000
  Cl1 Cl 0.85885 0.62401 0.60225 1.00000
  Cl2 Cl 0.64115 0.37599 0.10225 1.00000
  Cl3 Cl 0.14115 0.12401 0.89775 1.00000
  Cl4 Cl 0.35885 0.87599 0.39775 1.00000
  Cl5 Cl 0.60225 0.85885 0.62401 1.00000
  Cl6 Cl 0.10225 0.64115 0.37599 1.00000
  Cl7 Cl 0.89775 0.14115 0.12401 1.00000
  Cl8 Cl 0.39775 0.35885 0.87599 1.00000
  Cl9 Cl 0.62401 0.60225 0.85885 1.00000
  Cl10 Cl 0.37599 0.10225 0.64115 1.00000
  Cl11 Cl 0.12401 0.89775 0.14115 1.00000
  Cl12 Cl 0.87599 0.39775 0.35885 1.00000
  Cl13 Cl 0.87401 0.60885 0.14775 1.00000
  Cl14 Cl 0.62599 0.39115 0.64775 1.00000
  Cl15 Cl 0.37401 0.89115 0.85225 1.00000
  Cl16 Cl 0.12599 0.10885 0.35225 1.00000
  Cl17 Cl 0.10885 0.35225 0.12599 1.00000
  Cl18 Cl 0.89115 0.85225 0.37401 1.00000
  Cl19 Cl 0.39115 0.64775 0.62599 1.00000
  Cl20 Cl 0.60885 0.14775 0.87401 1.00000
  Cl21 Cl 0.85225 0.37401 0.89115 1.00000
  Cl22 Cl 0.35225 0.12599 0.10885 1.00000
  Cl23 Cl 0.14775 0.87401 0.60885 1.00000
  Cl24 Cl 0.64775 0.62599 0.39115 1.00000
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