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CsSm(SnBr4)2

Alexandria ALEX

Alex-ID: agm013344152 · Space group: P-1 (#2)

Basic Information

Formula
CsSm(SnBr4)2
Alex-ID
agm013344152
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
543.12
ų
Cell a
7.7083
Å
Cell b
7.9481
Å
Cell c
8.8765
Å
α angle
92.89
°
β angle
89.59
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSm(SnBr4)2
Cs
1.00 · 8.3%
Sm
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.3317
eV/atom
Corrected total energy
-42.9487
eV
Raw total energy
-42.9487
eV

Electronic Structure

Indirect band gap
2.8527
eV
Direct band gap
2.9632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_386_spg2

Decomposition

CsSmSnBr6 SnBr2

Computed at

2025-01-14 09:28:27

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: agm013344152).

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 agm013344152
data_agm013344152
_cell_length_a     7.70833
_cell_length_b     7.94808
_cell_length_c     8.87648
_cell_angle_alpha  92.89415
_cell_angle_beta   89.58671
_cell_angle_gamma  90.17657
_cell_volume       543.11999
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.51192 0.99665 0.25644 1.00000
  Sn2 Sn 0.48808 0.00335 0.74356 1.00000
  Br1 Br 0.14849 0.18881 0.76343 1.00000
  Br2 Br 0.69693 0.21169 0.03146 1.00000
  Br3 Br 0.80895 0.79569 0.78151 1.00000
  Br4 Br 0.85151 0.81119 0.23657 1.00000
  Br5 Br 0.30307 0.78831 0.96854 1.00000
  Br6 Br 0.19105 0.20431 0.21849 1.00000
  Br7 Br 0.38842 0.77906 0.50610 1.00000
  Br8 Br 0.61158 0.22094 0.49390 1.00000
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