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BiRhPb

Alexandria ALEX

Alex-ID: agm005658695 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
BiRhPb
Alex-ID
agm005658695
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
226.61
ų
Cell a
4.6420
Å
Cell b
6.7221
Å
Cell c
8.3319
Å
α angle
113.79
°
β angle
106.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiRhPb
Bi
3.00 · 33.3%
Rh
3.00 · 33.3%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.0880
eV/atom
Corrected total energy
-45.6139
eV
Raw total energy
-45.6139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
5.6144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7912_spg44

Decomposition

RhPb4 Bi2Rh Rh5Pb7

Computed at

2023-06-18 07:57:00.780692

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: agm005658695).

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 agm005658695
data_agm005658695
_cell_length_a     4.64205
_cell_length_b     6.72213
_cell_length_c     8.33186
_cell_angle_alpha  113.79084
_cell_angle_beta   106.17499
_cell_angle_gamma  90.00000
_cell_volume       226.60532
_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 1.00000 0.50231 1.00000 1.00000
  Bi2 Bi 0.67025 0.70299 0.34049 1.00000
  Bi3 Bi 0.32975 0.36250 0.65951 1.00000
  Rh1 Rh 0.50000 0.75203 1.00000 1.00000
  Rh2 Rh 0.16775 0.44787 0.33549 1.00000
  Rh3 Rh 0.83225 0.11238 0.66451 1.00000
  Pb1 Pb 0.33745 0.86095 0.67489 1.00000
  Pb2 Pb 0.66255 0.18606 0.32511 1.00000
  Pb3 Pb 1.00000 0.01069 1.00000 1.00000
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