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SrSm2Cl8

Alexandria ALEX

Alex-ID: agm005962977 · Space group: C2/m (#12)

Basic Information

Formula
SrSm2Cl8
Alex-ID
agm005962977
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.47
ų
Cell a
4.0541
Å
Cell b
7.8636
Å
Cell c
10.8562
Å
α angle
84.65
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm2Cl8
Sr
1.00 · 9.1%
Sm
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-2.7215
eV/atom
Corrected total energy
-51.1039
eV
Raw total energy
-51.1039
eV

Electronic Structure

Indirect band gap
4.0094
eV
Direct band gap
4.0313
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_426_spg12

Decomposition

SmCl3 SrCl2

Computed at

2023-09-26 04:10:20

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: agm005962977).

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 agm005962977
data_agm005962977
_cell_length_a     4.05407
_cell_length_b     7.86356
_cell_length_c     10.85623
_cell_angle_alpha  84.65291
_cell_angle_beta   100.76122
_cell_angle_gamma  90.00000
_cell_volume       338.47088
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16135 0.65813 0.32270 1.00000
  Sm2 Sm 0.83865 0.34187 0.67730 1.00000
  Cl1 Cl 0.61657 0.47095 0.23313 1.00000
  Cl2 Cl 0.36225 0.07643 0.72450 1.00000
  Cl3 Cl 0.24135 0.33503 0.48269 1.00000
  Cl4 Cl 0.02524 0.74764 0.05048 1.00000
  Cl5 Cl 0.75865 0.66497 0.51731 1.00000
  Cl6 Cl 0.63775 0.92357 0.27550 1.00000
  Cl7 Cl 0.38343 0.52905 0.76687 1.00000
  Cl8 Cl 0.97476 0.25236 0.94952 1.00000
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