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Bi2RhPb2

Alexandria ALEX

Alex-ID: agm077809768 · Space group: Ibam (#72)

Basic Information

Formula
Bi2RhPb2
Alex-ID
agm077809768
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
289.02
ų
Cell a
8.3799
Å
Cell b
8.3799
Å
Cell c
8.3799
Å
α angle
137.97
°
β angle
131.87
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2RhPb2
Bi
4.00 · 40.0%
Rh
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-45.9756
eV
Raw total energy
-45.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Bi2Rh Pb

Computed at

2025-01-10 03:17:27

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: agm077809768).

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 agm077809768
data_agm077809768
_cell_length_a     8.37991
_cell_length_b     8.37991
_cell_length_c     8.37991
_cell_angle_alpha  137.97398
_cell_angle_beta   131.86857
_cell_angle_gamma  65.77851
_cell_volume       289.02151
_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 0.38515 0.57367 0.81148 1.00000
  Bi2 Bi 0.61485 0.42633 0.18852 1.00000
  Bi3 Bi 0.23782 0.92633 0.31148 1.00000
  Bi4 Bi 0.76218 0.07367 0.68852 1.00000
  Rh1 Rh 0.00000 0.25000 0.25000 1.00000
  Rh2 Rh 0.00000 0.75000 0.75000 1.00000
  Pb1 Pb 0.97412 0.32829 0.64583 1.00000
  Pb2 Pb 0.02588 0.67171 0.35417 1.00000
  Pb3 Pb 0.31754 0.17171 0.14583 1.00000
  Pb4 Pb 0.68246 0.82829 0.85417 1.00000
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