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Ac2BiPb

Alexandria ALEX

Alex-ID: agm005758871 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2BiPb
Alex-ID
agm005758871
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
315.62
ų
Cell a
4.8013
Å
Cell b
4.9502
Å
Cell c
13.5081
Å
α angle
100.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BiPb
Ac
4.00 · 50.0%
Bi
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.7579
eV/atom
Corrected total energy
-37.6758
eV
Raw total energy
-37.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
4.5349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Ac5Pb4 Ac3Pb4 AcBi

Computed at

2023-07-13 06:21:31.433768

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: agm005758871).

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 agm005758871
data_agm005758871
_cell_length_a     4.80134
_cell_length_b     4.95020
_cell_length_c     13.50813
_cell_angle_alpha  100.55796
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.62070
_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 0.75000 0.68388 0.36776 1.00000
  Ac2 Ac 0.25000 0.31612 0.63224 1.00000
  Ac3 Ac 0.75000 0.93687 0.87373 1.00000
  Ac4 Ac 0.25000 0.06313 0.12627 1.00000
  Bi1 Bi 0.25000 0.18854 0.37707 1.00000
  Bi2 Bi 0.75000 0.81146 0.62293 1.00000
  Pb1 Pb 0.25000 0.45503 0.91006 1.00000
  Pb2 Pb 0.75000 0.54497 0.08994 1.00000
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