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Ac7BiPb5

Alexandria ALEX

Alex-ID: agm003680225 · Space group: Imm2 (#44)

Basic Information

Formula
Ac7BiPb5
Alex-ID
agm003680225
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
500.51
ų
Cell a
6.8307
Å
Cell b
9.2204
Å
Cell c
9.2204
Å
α angle
84.39
°
β angle
68.26
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7BiPb5
Ac
7.00 · 53.8%
Bi
1.00 · 7.7%
Pb
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.3929
eV/atom
Corrected total energy
-56.2892
eV
Raw total energy
-56.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.9822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Ac5Pb4 Ac3Pb4 AcBi

Computed at

2022-04-10 07:40:19.627049

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: agm003680225).

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 agm003680225
data_agm003680225
_cell_length_a     6.83074
_cell_length_b     9.22036
_cell_length_c     9.22036
_cell_angle_alpha  84.38925
_cell_angle_beta   68.25871
_cell_angle_gamma  68.25871
_cell_volume       500.51337
_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 0.64507 0.35493 0.35493 1.00000
  Ac2 Ac 0.23440 0.76560 0.76560 1.00000
  Ac3 Ac 0.00376 0.32132 0.67116 1.00000
  Ac4 Ac 0.00376 0.67116 0.32132 1.00000
  Ac5 Ac 0.28205 0.21795 0.21795 1.00000
  Ac6 Ac 0.52979 0.80855 0.13188 1.00000
  Ac7 Ac 0.52979 0.13188 0.80855 1.00000
  Bi1 Bi 0.94950 0.05050 0.05050 1.00000
  Pb1 Pb 0.50813 0.99444 0.48213 1.00000
  Pb2 Pb 0.01530 0.99444 0.48213 1.00000
  Pb3 Pb 0.50813 0.48213 0.99444 1.00000
  Pb4 Pb 0.01530 0.48213 0.99444 1.00000
  Pb5 Pb 0.77501 0.72499 0.72499 1.00000
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