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Ac2Cd6Pb

Alexandria ALEX

Alex-ID: agm005665208 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ac2Cd6Pb
Alex-ID
agm005665208
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
251.86
ų
Cell a
6.4874
Å
Cell b
6.6943
Å
Cell c
6.6943
Å
α angle
60.04
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd6Pb
Ac
2.00 · 22.2%
Cd
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-19.8245
eV
Raw total energy
-19.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
4.6934
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Ac2Cd2Pb3 Ac2Cd5Pb AcCd11

Computed at

2023-07-12 08:26:52.258336

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: agm005665208).

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 agm005665208
data_agm005665208
_cell_length_a     6.48744
_cell_length_b     6.69428
_cell_length_c     6.69428
_cell_angle_alpha  60.03555
_cell_angle_beta   90.01521
_cell_angle_gamma  90.01521
_cell_volume       251.86470
_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 0.84181 0.66687 0.66687 1.00000
  Ac2 Ac 0.15819 0.33313 0.33313 1.00000
  Cd1 Cd 0.34260 0.36682 0.81637 1.00000
  Cd2 Cd 0.34318 0.81714 0.81714 1.00000
  Cd3 Cd 0.34260 0.81637 0.36682 1.00000
  Cd4 Cd 0.65740 0.63318 0.18363 1.00000
  Cd5 Cd 0.65682 0.18286 0.18286 1.00000
  Cd6 Cd 0.65740 0.18363 0.63318 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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