Navigation

HEAS Data Platform · Materials Science Database

SnBi5Rh3

Alexandria ALEX

Alex-ID: agm050577135 · Space group: P2/m (#10)

Basic Information

Formula
SnBi5Rh3
Alex-ID
agm050577135
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
446.22
ų
Cell a
6.9272
Å
Cell b
3.5247
Å
Cell c
18.2758
Å
α angle
90.00
°
β angle
90.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi5Rh3
Sn
2.00 · 11.1%
Bi
10.00 · 55.6%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-94.5608
eV
Raw total energy
-94.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
8.9994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_434_spg10

Decomposition

Bi4Rh Bi2Rh SnRh

Computed at

2024-12-29 22:14:09

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: agm050577135).

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 agm050577135
data_agm050577135
_cell_length_a     6.92720
_cell_length_b     3.52470
_cell_length_c     18.27580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.32059
_cell_angle_gamma  90.00000
_cell_volume       446.22089
_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 0.34877 0.00000 0.23363 1.00000
  Sn2 Sn 0.65123 0.00000 0.76637 1.00000
  Bi1 Bi 0.14844 0.50000 0.73356 1.00000
  Bi2 Bi 0.14070 0.50000 0.39679 1.00000
  Bi3 Bi 0.14605 0.50000 0.06520 1.00000
  Bi4 Bi 0.35792 0.00000 0.56520 1.00000
  Bi5 Bi 0.36618 0.00000 0.89489 1.00000
  Bi6 Bi 0.63382 0.00000 0.10511 1.00000
  Bi7 Bi 0.64208 0.00000 0.43480 1.00000
  Bi8 Bi 0.85930 0.50000 0.60321 1.00000
  Bi9 Bi 0.85395 0.50000 0.93480 1.00000
  Bi10 Bi 0.85156 0.50000 0.26644 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.99637 0.00000 0.83346 1.00000
  Rh3 Rh 0.00363 0.00000 0.16654 1.00000
  Rh4 Rh 0.50400 0.50000 0.66796 1.00000
  Rh5 Rh 0.50000 0.50000 0.00000 1.00000
  Rh6 Rh 0.49600 0.50000 0.33204 1.00000
Get direct link