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CdSn3Br8

Alexandria ALEX

Alex-ID: agm070987693 · Space group: P-1 (#2)

Basic Information

Formula
CdSn3Br8
Alex-ID
agm070987693
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
450.75
ų
Cell a
8.6217
Å
Cell b
8.6503
Å
Cell c
7.6394
Å
α angle
107.13
°
β angle
95.29
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn3Br8
Cd
1.00 · 8.3%
Sn
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.7760
eV/atom
Corrected total energy
-35.6268
eV
Raw total energy
-35.6268
eV

Electronic Structure

Indirect band gap
2.3366
eV
Direct band gap
2.5860
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

SnBr2 CdBr2

Computed at

2024-12-25 19:06:44

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: agm070987693).

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 agm070987693
data_agm070987693
_cell_length_a     8.62173
_cell_length_b     8.65031
_cell_length_c     7.63942
_cell_angle_alpha  107.13497
_cell_angle_beta   95.28521
_cell_angle_gamma  120.10543
_cell_volume       450.75005
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.62054 0.75009 0.76995 1.00000
  Br2 Br 0.90884 0.77899 0.22957 1.00000
  Br3 Br 0.40291 0.76423 0.24260 1.00000
  Br4 Br 0.09081 0.74984 0.76944 1.00000
  Br5 Br 0.09116 0.22101 0.77043 1.00000
  Br6 Br 0.37946 0.24991 0.23005 1.00000
  Br7 Br 0.59709 0.23577 0.75740 1.00000
  Br8 Br 0.90919 0.25016 0.23056 1.00000
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