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Ac4Bi12Pb

Alexandria ALEX

Alex-ID: agm006019682 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ac4Bi12Pb
Alex-ID
agm006019682
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
584.23
ų
Cell a
9.1215
Å
Cell b
9.1215
Å
Cell c
9.1215
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Bi12Pb
Ac
4.00 · 23.5%
Bi
12.00 · 70.6%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-73.2621
eV
Raw total energy
-73.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

AcBi3 Pb

Computed at

2023-08-07 16:40:05.148458

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: agm006019682).

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 agm006019682
data_agm006019682
_cell_length_a     9.12154
_cell_length_b     9.12154
_cell_length_c     9.12154
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       584.22770
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 1.00000 0.29444 0.29444 1.00000
  Bi2 Bi 0.00000 0.70556 0.70556 1.00000
  Bi3 Bi 0.70556 0.70556 1.00000 1.00000
  Bi4 Bi 0.29444 0.29444 0.00000 1.00000
  Bi5 Bi 0.29444 0.00000 0.29444 1.00000
  Bi6 Bi 0.70556 1.00000 0.70556 1.00000
  Bi7 Bi 0.50000 0.25000 0.75000 1.00000
  Bi8 Bi 0.50000 0.75000 0.25000 1.00000
  Bi9 Bi 0.75000 0.25000 0.50000 1.00000
  Bi10 Bi 0.25000 0.75000 0.50000 1.00000
  Bi11 Bi 0.75000 0.50000 0.25000 1.00000
  Bi12 Bi 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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