Navigation

HEAS Data Platform · Materials Science Database

Ac3Bi2Pd9Pb

Alexandria ALEX

Alex-ID: agm004679883 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Bi2Pd9Pb
Alex-ID
agm004679883
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
412.33
ų
Cell a
7.0139
Å
Cell b
7.0139
Å
Cell c
9.6781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Bi2Pd9Pb
Ac
3.00 · 20.0%
Bi
2.00 · 13.3%
Pd
9.00 · 60.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2880
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-76.4781
eV
Raw total energy
-76.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

BiPd2Pb Ac(BiPd)2 Ac4Pd12Pb PdPb

Computed at

2022-07-01 09:15:09.741541

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: agm004679883).

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 agm004679883
data_agm004679883
_cell_length_a     7.01391
_cell_length_b     7.01391
_cell_length_c     9.67809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       412.32602
_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 0.33333 0.66667 0.74909 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.66667 0.33333 0.25091 1.00000
  Bi1 Bi 0.33333 0.66667 0.19245 1.00000
  Bi2 Bi 0.66667 0.33333 0.80755 1.00000
  Pd1 Pd 0.86976 0.13024 0.72825 1.00000
  Pd2 Pd 0.86976 0.73952 0.72825 1.00000
  Pd3 Pd 0.26048 0.13024 0.72825 1.00000
  Pd4 Pd 0.73952 0.86976 0.27175 1.00000
  Pd5 Pd 0.13024 0.26048 0.27175 1.00000
  Pd6 Pd 0.13024 0.86976 0.27175 1.00000
  Pd7 Pd 0.50000 0.00000 0.00000 1.00000
  Pd8 Pd 0.00000 0.50000 0.00000 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Get direct link