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SnBiRh

Alexandria ALEX

Alex-ID: agm005686142 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SnBiRh
Alex-ID
agm005686142
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.63
ų
Cell a
3.3542
Å
Cell b
4.3997
Å
Cell c
9.6028
Å
α angle
90.00
°
β angle
99.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBiRh
Sn
2.00 · 33.3%
Bi
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-31.6952
eV
Raw total energy
-31.6952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
3.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Sn7Rh5 Bi4Rh SnRh

Computed at

2023-06-18 08:18:02.298794

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: agm005686142).

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 agm005686142
data_agm005686142
_cell_length_a     3.35421
_cell_length_b     4.39966
_cell_length_c     9.60279
_cell_angle_alpha  90.00000
_cell_angle_beta   99.83912
_cell_angle_gamma  90.00001
_cell_volume       139.62777
_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 0.06342 0.25000 0.63036 1.00000
  Sn2 Sn 0.93658 0.75000 0.36964 1.00000
  Bi1 Bi 0.81533 0.25000 0.12145 1.00000
  Bi2 Bi 0.18467 0.75000 0.87855 1.00000
  Rh1 Rh 0.44679 0.25000 0.38897 1.00000
  Rh2 Rh 0.55321 0.75000 0.61103 1.00000
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