Navigation

HEAS Data Platform · Materials Science Database

Sn4RhBr8

Alexandria ALEX

Alex-ID: agm097357488 · Space group: P1 (#1)

Basic Information

Formula
Sn4RhBr8
Alex-ID
agm097357488
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
449.86
ų
Cell a
4.3013
Å
Cell b
10.3116
Å
Cell c
11.1323
Å
α angle
113.79
°
β angle
86.28
°
γ angle
94.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4RhBr8
Sn
4.00 · 30.8%
Rh
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.5819
eV/atom
Corrected total energy
-44.3111
eV
Raw total energy
-44.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_848_spg8

Decomposition

Rh SnBr2

Computed at

2025-06-02 13:12:40

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: agm097357488).

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 agm097357488
data_agm097357488
_cell_length_a     4.30127
_cell_length_b     10.31163
_cell_length_c     11.13225
_cell_angle_alpha  113.78839
_cell_angle_beta   86.28214
_cell_angle_gamma  94.96239
_cell_volume       449.86471
_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
  Sn1 Sn 0.81196 0.00184 0.99863 1.00000
  Sn2 Sn 0.25979 0.88104 0.43152 1.00000
  Sn3 Sn 0.23805 0.52048 0.89509 1.00000
  Sn4 Sn 0.81804 0.34174 0.42042 1.00000
  Rh1 Rh 0.35054 0.13623 0.98631 1.00000
  Br1 Br 0.79026 0.05065 0.31562 1.00000
  Br2 Br 0.65824 0.32998 0.91517 1.00000
  Br3 Br 0.71644 0.71243 0.46107 1.00000
  Br4 Br 0.74710 0.69589 0.83635 1.00000
  Br5 Br 0.34962 0.31483 0.21965 1.00000
  Br6 Br 0.28432 0.32408 0.59887 1.00000
  Br7 Br 0.24916 0.71345 0.16605 1.00000
  Br8 Br 0.22649 0.97736 0.75526 1.00000
Get direct link