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BaBiSbPb2

Alexandria ALEX

Alex-ID: agm004989481 · Space group: Cmcm (#63)

Basic Information

Formula
BaBiSbPb2
Alex-ID
agm004989481
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.49
ų
Cell a
4.9812
Å
Cell b
8.5805
Å
Cell c
10.1095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBiSbPb2
Ba
2.00 · 20.0%
Bi
2.00 · 20.0%
Sb
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-38.1516
eV
Raw total energy
-38.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.5099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1653_spg63

Decomposition

BaBi2 Ba(SbPb)2 Pb

Computed at

2022-07-05 02:11:38.505357

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: agm004989481).

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 agm004989481
data_agm004989481
_cell_length_a     4.98122
_cell_length_b     8.58045
_cell_length_c     10.10954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.87384
_cell_volume       413.48957
_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
  Ba1 Ba 0.49716 0.99433 0.75000 1.00000
  Ba2 Ba 0.50284 0.00567 0.25000 1.00000
  Bi1 Bi 0.73239 0.46478 0.75000 1.00000
  Bi2 Bi 0.26761 0.53522 0.25000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.17940 0.35880 0.94397 1.00000
  Pb2 Pb 0.82060 0.64120 0.05603 1.00000
  Pb3 Pb 0.17940 0.35880 0.55603 1.00000
  Pb4 Pb 0.82060 0.64120 0.44397 1.00000
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