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Ac(Cd3Pd2)2

Alexandria ALEX

Alex-ID: agm003661610 · Space group: I-42m (#121)

Basic Information

Formula
Ac(Cd3Pd2)2
Alex-ID
agm003661610
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
257.01
ų
Cell a
7.1644
Å
Cell b
7.1644
Å
Cell c
7.1644
Å
α angle
88.70
°
β angle
120.75
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Cd3Pd2)2
Ac
1.00 · 9.1%
Cd
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.3312
eV/atom
Corrected total energy
-34.0641
eV
Raw total energy
-34.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ac(Cd2Pd)2 CdPd

Computed at

2022-04-08 12:22:45.892322

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: agm003661610).

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 agm003661610
data_agm003661610
_cell_length_a     7.16441
_cell_length_b     7.16441
_cell_length_c     7.16441
_cell_angle_alpha  88.70459
_cell_angle_beta   120.75070
_cell_angle_gamma  120.75070
_cell_volume       257.00969
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.88564 0.52035 1.00000
  Cd2 Cd 0.00000 0.52035 0.88564 1.00000
  Cd3 Cd 0.63471 0.11436 0.11436 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.36529 0.47965 0.47965 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.25374 0.60195 1.00000
  Pd2 Pd 0.65179 0.39805 0.39805 1.00000
  Pd3 Pd 1.00000 0.60195 0.25374 1.00000
  Pd4 Pd 0.34821 0.74626 0.74626 1.00000
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