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CaSn3Br8

Alexandria ALEX

Alex-ID: agm005995784 · Space group: R-3m (#166)

Basic Information

Formula
CaSn3Br8
Alex-ID
agm005995784
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
454.98
ų
Cell a
8.7606
Å
Cell b
8.7596
Å
Cell c
8.5414
Å
α angle
121.19
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn3Br8
Ca
1.00 · 8.3%
Sn
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.0822
eV/atom
Corrected total energy
-40.3805
eV
Raw total energy
-40.3805
eV

Electronic Structure

Indirect band gap
2.3495
eV
Direct band gap
2.6555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Ca2SnBr6 SnBr2

Computed at

2023-09-11 20:29:26

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: agm005995784).

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 agm005995784
data_agm005995784
_cell_length_a     8.76057
_cell_length_b     8.75957
_cell_length_c     8.54144
_cell_angle_alpha  121.18533
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00379
_cell_volume       454.97514
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.25171 0.50343 0.75751 1.00000
  Br2 Br 0.74828 0.49657 0.24249 1.00000
  Br3 Br 0.24527 0.00443 0.76607 1.00000
  Br4 Br 0.75916 0.00443 0.76607 1.00000
  Br5 Br 0.75920 0.51841 0.76600 1.00000
  Br6 Br 0.24080 0.48159 0.23400 1.00000
  Br7 Br 0.24083 0.99557 0.23393 1.00000
  Br8 Br 0.75473 0.99557 0.23393 1.00000
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