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Ac2CdSi4Pd3

Alexandria ALEX

Alex-ID: agm004520439 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2CdSi4Pd3
Alex-ID
agm004520439
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
202.19
ų
Cell a
4.4041
Å
Cell b
4.4041
Å
Cell c
10.4240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdSi4Pd3
Ac
2.00 · 20.0%
Cd
1.00 · 10.0%
Si
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.7187
eV/atom
Corrected total energy
-53.5979
eV
Raw total energy
-53.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
4.4331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

AcCd11 Ac2Si5Pd3 Ac(SiPd)2 Ac2Si3Pd

Computed at

2022-06-22 17:55:03.125381

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: agm004520439).

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 agm004520439
data_agm004520439
_cell_length_a     4.40414
_cell_length_b     4.40414
_cell_length_c     10.42402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.18887
_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 0.00000 0.24154 1.00000
  Ac2 Ac 0.00000 0.50000 0.75846 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.64502 1.00000
  Si4 Si 0.00000 0.50000 0.35498 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.88662 1.00000
  Pd3 Pd 0.00000 0.50000 0.11338 1.00000
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