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Ga(BiPb2)4

Alexandria ALEX

Alex-ID: agm097454841 · Space group: Pm (#6)

Basic Information

Formula
Ga(BiPb2)4
Alex-ID
agm097454841
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
429.91
ų
Cell a
4.4629
Å
Cell b
12.0092
Å
Cell c
9.6820
Å
α angle
55.94
°
β angle
90.20
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(BiPb2)4
Ga
1.00 · 7.7%
Bi
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-47.4768
eV
Raw total energy
-47.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1157_spg8

Decomposition

Ga Bi Pb

Computed at

2025-06-15 14:16:33

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: agm097454841).

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 agm097454841
data_agm097454841
_cell_length_a     4.46289
_cell_length_b     12.00919
_cell_length_c     9.68198
_cell_angle_alpha  55.94402
_cell_angle_beta   90.19988
_cell_angle_gamma  90.17039
_cell_volume       429.91112
_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
  Ga1 Ga 0.27022 0.08283 0.84910 1.00000
  Bi1 Bi 0.77166 0.03717 0.07596 1.00000
  Bi2 Bi 0.26658 0.47654 0.02839 1.00000
  Bi3 Bi 0.77186 0.51641 0.53647 1.00000
  Bi4 Bi 0.26625 0.95768 0.44328 1.00000
  Pb1 Pb 0.76682 0.23495 0.21459 1.00000
  Pb2 Pb 0.76862 0.60493 0.14725 1.00000
  Pb3 Pb 0.76658 0.71929 0.67822 1.00000
  Pb4 Pb 0.76855 0.07045 0.62629 1.00000
  Pb5 Pb 0.27157 0.78863 0.26429 1.00000
  Pb6 Pb 0.26992 0.34568 0.45524 1.00000
  Pb7 Pb 0.27287 0.34075 0.81965 1.00000
  Pb8 Pb 0.26851 0.82469 0.86126 1.00000
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