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Ac3CdPd8

Alexandria ALEX

Alex-ID: agm003585477 · Space group: R3m (#160)

Basic Information

Formula
Ac3CdPd8
Alex-ID
agm003585477
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
250.17
ų
Cell a
5.6140
Å
Cell b
5.6140
Å
Cell c
9.7217
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CdPd8
Ac
3.00 · 25.0%
Cd
1.00 · 8.3%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.7162
eV/atom
Corrected total energy
-63.3856
eV
Raw total energy
-63.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

AcCdPd2 Ac4CdPd12 Ac3Pd5

Computed at

2022-04-03 16:13:30.079268

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: agm003585477).

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 agm003585477
data_agm003585477
_cell_length_a     5.61401
_cell_length_b     5.61401
_cell_length_c     9.72174
_cell_angle_alpha  73.21777
_cell_angle_beta   73.21777
_cell_angle_gamma  60.00000
_cell_volume       250.16913
_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 0.37831 0.37831 0.86507 1.00000
  Ac2 Ac 0.98967 0.98967 0.03099 1.00000
  Ac3 Ac 0.50799 0.50799 0.47604 1.00000
  Cd1 Cd 0.86620 0.86620 0.40139 1.00000
  Pd1 Pd 0.94153 0.43692 0.18462 1.00000
  Pd2 Pd 0.43802 0.93864 0.68470 1.00000
  Pd3 Pd 0.43692 0.43692 0.18462 1.00000
  Pd4 Pd 0.93864 0.93864 0.68470 1.00000
  Pd5 Pd 0.18877 0.18877 0.43369 1.00000
  Pd6 Pd 0.68837 0.68837 0.93488 1.00000
  Pd7 Pd 0.43692 0.94153 0.18462 1.00000
  Pd8 Pd 0.93864 0.43802 0.68470 1.00000
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