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Sm(GaCl4)2

Alexandria ALEX

Alex-ID: agm003523747 · Space group: C2/m (#12)

Basic Information

Formula
Sm(GaCl4)2
Alex-ID
agm003523747
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.60
ų
Cell a
6.6515
Å
Cell b
8.0247
Å
Cell c
8.0247
Å
α angle
64.01
°
β angle
82.65
°
γ angle
82.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(GaCl4)2
Sm
1.00 · 9.1%
Ga
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-1.7930
eV/atom
Corrected total energy
-40.5355
eV
Raw total energy
-40.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_312_spg12

Decomposition

Sm(GaCl4)3 GaCl2 SmCl3

Computed at

2022-03-14 00:59:16.045442

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: agm003523747).

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 agm003523747
data_agm003523747
_cell_length_a     6.65145
_cell_length_b     8.02472
_cell_length_c     8.02472
_cell_angle_alpha  64.00845
_cell_angle_beta   82.64857
_cell_angle_gamma  82.64857
_cell_volume       380.59834
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64849 0.81172 0.81172 1.00000
  Ga2 Ga 0.35151 0.18828 0.18828 1.00000
  Cl1 Cl 0.22661 0.29816 0.89670 1.00000
  Cl2 Cl 0.77339 0.10330 0.70184 1.00000
  Cl3 Cl 0.29026 0.83380 0.83380 1.00000
  Cl4 Cl 0.70974 0.16620 0.16620 1.00000
  Cl5 Cl 0.22661 0.89670 0.29816 1.00000
  Cl6 Cl 0.77339 0.70184 0.10330 1.00000
  Cl7 Cl 0.76455 0.65326 0.65326 1.00000
  Cl8 Cl 0.23545 0.34674 0.34674 1.00000
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