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BiSb5Rh3

Alexandria ALEX

Alex-ID: agm056136880 · Space group: P2/m (#10)

Basic Information

Formula
BiSb5Rh3
Alex-ID
agm056136880
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
416.10
ų
Cell a
6.7076
Å
Cell b
3.5804
Å
Cell c
17.3272
Å
α angle
90.00
°
β angle
90.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSb5Rh3
Bi
2.00 · 11.1%
Sb
10.00 · 55.6%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.4023
eV/atom
Corrected total energy
-100.3359
eV
Raw total energy
-100.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_543_spg10

Decomposition

Sb2Rh Bi4Rh SbRh

Computed at

2025-01-16 01:50:18

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: agm056136880).

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 agm056136880
data_agm056136880
_cell_length_a     6.70758
_cell_length_b     3.58039
_cell_length_c     17.32722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.65097
_cell_angle_gamma  90.00000
_cell_volume       416.09917
_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
  Bi1 Bi 0.13953 0.00000 0.73169 1.00000
  Bi2 Bi 0.86047 0.00000 0.26831 1.00000
  Sb1 Sb 0.36224 0.50000 0.23077 1.00000
  Sb2 Sb 0.35919 0.50000 0.89884 1.00000
  Sb3 Sb 0.36324 0.50000 0.56479 1.00000
  Sb4 Sb 0.14204 0.00000 0.06370 1.00000
  Sb5 Sb 0.14305 0.00000 0.40138 1.00000
  Sb6 Sb 0.85695 0.00000 0.59862 1.00000
  Sb7 Sb 0.85796 0.00000 0.93630 1.00000
  Sb8 Sb 0.64081 0.50000 0.10116 1.00000
  Sb9 Sb 0.63676 0.50000 0.43521 1.00000
  Sb10 Sb 0.63776 0.50000 0.76923 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.49304 0.00000 0.33477 1.00000
  Rh3 Rh 0.50696 0.00000 0.66523 1.00000
  Rh4 Rh 0.00736 0.50000 0.16142 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.99264 0.50000 0.83858 1.00000
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