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Ac8PdPb6

Alexandria ALEX

Alex-ID: agm072935537 · Space group: R-3 (#148)

Basic Information

Formula
Ac8PdPb6
Alex-ID
agm072935537
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
599.55
ų
Cell a
8.8854
Å
Cell b
8.8854
Å
Cell c
8.8854
Å
α angle
70.06
°
β angle
70.06
°
γ angle
70.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8PdPb6
Ac
8.00 · 53.3%
Pd
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.4707
eV/atom
Corrected total energy
-67.3706
eV
Raw total energy
-67.3706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac5Pb4 Ac2Pd2Pb Ac4Pb3

Computed at

2024-10-07 02:37:32.722101

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: agm072935537).

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 agm072935537
data_agm072935537
_cell_length_a     8.88543
_cell_length_b     8.88543
_cell_length_c     8.88543
_cell_angle_alpha  70.06036
_cell_angle_beta   70.06036
_cell_angle_gamma  70.06036
_cell_volume       599.54581
_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 0.66820 0.66820 0.66820 1.00000
  Ac2 Ac 0.33180 0.33180 0.33180 1.00000
  Ac3 Ac 0.17012 0.65942 0.90242 1.00000
  Ac4 Ac 0.65942 0.90242 0.17012 1.00000
  Ac5 Ac 0.90242 0.17012 0.65942 1.00000
  Ac6 Ac 0.82988 0.34058 0.09758 1.00000
  Ac7 Ac 0.34058 0.09758 0.82988 1.00000
  Ac8 Ac 0.09758 0.82988 0.34058 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.92657 0.53043 0.31568 1.00000
  Pb2 Pb 0.53043 0.31568 0.92657 1.00000
  Pb3 Pb 0.31568 0.92657 0.53043 1.00000
  Pb4 Pb 0.07343 0.46957 0.68432 1.00000
  Pb5 Pb 0.46957 0.68432 0.07343 1.00000
  Pb6 Pb 0.68432 0.07343 0.46957 1.00000
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