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Ac5PdPb2

Alexandria ALEX

Alex-ID: agm017307632 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac5PdPb2
Alex-ID
agm017307632
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
600.92
ų
Cell a
4.9876
Å
Cell b
8.9590
Å
Cell c
13.4481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5PdPb2
Ac
10.00 · 62.5%
Pd
2.00 · 12.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.5248
eV/atom
Corrected total energy
-74.7003
eV
Raw total energy
-74.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ac7Pd3 Ac4Pb3

Computed at

2024-09-25 01:17:01.397491

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: agm017307632).

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 agm017307632
data_agm017307632
_cell_length_a     4.98759
_cell_length_b     8.95901
_cell_length_c     13.44814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.91518
_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 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.85460 0.70681 1.00000
  Ac4 Ac 0.00000 0.14540 0.29319 1.00000
  Ac5 Ac 0.00000 0.64540 0.20681 1.00000
  Ac6 Ac 0.00000 0.35460 0.79319 1.00000
  Ac7 Ac 0.50000 0.68271 0.93121 1.00000
  Ac8 Ac 0.50000 0.31729 0.06879 1.00000
  Ac9 Ac 0.50000 0.81729 0.43121 1.00000
  Ac10 Ac 0.50000 0.18271 0.56879 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.57599 0.67165 1.00000
  Pb2 Pb 0.50000 0.42401 0.32835 1.00000
  Pb3 Pb 0.50000 0.92401 0.17165 1.00000
  Pb4 Pb 0.50000 0.07599 0.82835 1.00000
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