Navigation

HEAS Data Platform · Materials Science Database

Ac5Pd2Pb5

Alexandria ALEX

Alex-ID: agm005652707 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pd2Pb5
Alex-ID
agm005652707
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.48
ų
Cell a
4.8000
Å
Cell b
9.1610
Å
Cell c
9.6832
Å
α angle
83.25
°
β angle
75.65
°
γ angle
74.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pd2Pb5
Ac
5.00 · 41.7%
Pd
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.6128
eV/atom
Corrected total energy
-56.8226
eV
Raw total energy
-56.8226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Ac3Pb4 Ac2Pd2Pb

Computed at

2023-06-19 05:22:08.798296

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: agm005652707).

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 agm005652707
data_agm005652707
_cell_length_a     4.80001
_cell_length_b     9.16098
_cell_length_c     9.68324
_cell_angle_alpha  83.24980
_cell_angle_beta   75.64959
_cell_angle_gamma  74.81235
_cell_volume       397.47503
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.37961 0.32250 0.91827 1.00000
  Ac3 Ac 0.30714 0.06748 0.31825 1.00000
  Ac4 Ac 0.69286 0.93252 0.68175 1.00000
  Ac5 Ac 0.62039 0.67750 0.08173 1.00000
  Pd1 Pd 0.86005 0.52725 0.75266 1.00000
  Pd2 Pd 0.13995 0.47275 0.24734 1.00000
  Pb1 Pb 0.93994 0.77768 0.34244 1.00000
  Pb2 Pb 0.24902 0.69695 0.80501 1.00000
  Pb3 Pb 0.75098 0.30305 0.19499 1.00000
  Pb4 Pb 0.06006 0.22232 0.65756 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link