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Ac2(BiPb)3

Alexandria ALEX

Alex-ID: agm009028266 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac2(BiPb)3
Alex-ID
agm009028266
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
266.44
ų
Cell a
4.7581
Å
Cell b
5.1788
Å
Cell c
10.8126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(BiPb)3
Ac
2.00 · 25.0%
Bi
3.00 · 37.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-34.7811
eV
Raw total energy
-34.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

Ac2Bi5Pb Pb AcBi

Computed at

2024-03-17 21:10:17.336815

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: agm009028266).

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 agm009028266
data_agm009028266
_cell_length_a     4.75808
_cell_length_b     5.17884
_cell_length_c     10.81264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.43804
_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 0.50000 0.74203 1.00000
  Ac2 Ac 0.00000 0.50000 0.25797 1.00000
  Bi1 Bi 0.50000 0.00000 0.76436 1.00000
  Bi2 Bi 0.50000 0.00000 0.23564 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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