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Bi2Rh3Pb2

Alexandria ALEX

Alex-ID: agm017975847 · Space group: C2/m (#12)

Basic Information

Formula
Bi2Rh3Pb2
Alex-ID
agm017975847
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.93
ų
Cell a
7.1055
Å
Cell b
7.1055
Å
Cell c
6.3274
Å
α angle
69.77
°
β angle
69.77
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Rh3Pb2
Bi
2.00 · 28.6%
Rh
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-38.1185
eV
Raw total energy
-38.1185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_489_spg2

Decomposition

BiRh3Pb2 Bi2Rh Rh5Pb7

Computed at

2024-11-01 03:20:31.574869

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: agm017975847).

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 agm017975847
data_agm017975847
_cell_length_a     7.10548
_cell_length_b     7.10548
_cell_length_c     6.32735
_cell_angle_alpha  69.76643
_cell_angle_beta   69.76643
_cell_angle_gamma  33.62103
_cell_volume       164.93363
_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 0.15595 0.15595 0.17654 1.00000
  Bi2 Bi 0.84405 0.84405 0.82346 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.24176 0.24176 0.69831 1.00000
  Rh3 Rh 0.75824 0.75824 0.30169 1.00000
  Pb1 Pb 0.59752 0.59752 0.70886 1.00000
  Pb2 Pb 0.40248 0.40248 0.29114 1.00000
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