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Ac2Cd12Pd5

Alexandria ALEX

Alex-ID: agm005677243 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Cd12Pd5
Alex-ID
agm005677243
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.62
ų
Cell a
7.5203
Å
Cell b
7.5203
Å
Cell c
7.5203
Å
α angle
83.92
°
β angle
83.92
°
γ angle
83.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd12Pd5
Ac
2.00 · 10.5%
Cd
12.00 · 63.2%
Pd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-51.6022
eV
Raw total energy
-51.6022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Cd2Pd Ac(Cd2Pd)2 Cd9Pd2

Computed at

2023-06-26 02:45:27.662967

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: agm005677243).

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 agm005677243
data_agm005677243
_cell_length_a     7.52034
_cell_length_b     7.52034
_cell_length_c     7.52034
_cell_angle_alpha  83.92401
_cell_angle_beta   83.92402
_cell_angle_gamma  83.92402
_cell_volume       418.62036
_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 0.67638 0.67638 0.67638 1.00000
  Ac2 Ac 0.32362 0.32362 0.32362 1.00000
  Cd1 Cd 0.28596 0.71404 0.00000 1.00000
  Cd2 Cd 0.71404 1.00000 0.28596 1.00000
  Cd3 Cd 1.00000 0.28596 0.71404 1.00000
  Cd4 Cd 0.71404 0.28596 1.00000 1.00000
  Cd5 Cd 0.28596 0.00000 0.71404 1.00000
  Cd6 Cd 0.00000 0.71404 0.28596 1.00000
  Cd7 Cd 0.34604 0.34604 0.85605 1.00000
  Cd8 Cd 0.34604 0.85605 0.34604 1.00000
  Cd9 Cd 0.85605 0.34604 0.34604 1.00000
  Cd10 Cd 0.65396 0.14395 0.65396 1.00000
  Cd11 Cd 0.65396 0.65396 0.14395 1.00000
  Cd12 Cd 0.14395 0.65396 0.65396 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.89124 0.89124 0.89124 1.00000
  Pd5 Pd 0.10876 0.10876 0.10876 1.00000
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