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BiRh2Pb

Alexandria ALEX

Alex-ID: agm005749865 · Space group: P2_1/c (#14)

Basic Information

Formula
BiRh2Pb
Alex-ID
agm005749865
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
337.00
ų
Cell a
5.8934
Å
Cell b
6.8981
Å
Cell c
8.2895
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiRh2Pb
Bi
4.00 · 25.0%
Rh
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-91.3107
eV
Raw total energy
-91.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.2284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8281_spg14

Decomposition

BiRh3Pb2 BiRh

Computed at

2023-07-13 09:16:15.689396

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: agm005749865).

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 agm005749865
data_agm005749865
_cell_length_a     5.89340
_cell_length_b     6.89808
_cell_length_c     8.28955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.06239
_cell_angle_gamma  90.00000
_cell_volume       336.99596
_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 0.71020 0.08695 0.62788 1.00000
  Bi2 Bi 0.21020 0.41305 0.62788 1.00000
  Bi3 Bi 0.28980 0.91305 0.37212 1.00000
  Bi4 Bi 0.78980 0.58695 0.37212 1.00000
  Rh1 Rh 0.50550 0.71653 0.12919 1.00000
  Rh2 Rh 0.00550 0.78347 0.12919 1.00000
  Rh3 Rh 0.99409 0.21481 0.38042 1.00000
  Rh4 Rh 0.99450 0.21653 0.87081 1.00000
  Rh5 Rh 0.00591 0.78519 0.61958 1.00000
  Rh6 Rh 0.50591 0.71481 0.61958 1.00000
  Rh7 Rh 0.49450 0.28347 0.87081 1.00000
  Rh8 Rh 0.49409 0.28519 0.38042 1.00000
  Pb1 Pb 0.21443 0.40556 0.12329 1.00000
  Pb2 Pb 0.28557 0.90556 0.87671 1.00000
  Pb3 Pb 0.71443 0.09444 0.12329 1.00000
  Pb4 Pb 0.78557 0.59444 0.87671 1.00000
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