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Ac(SiPd)4

Alexandria ALEX

Alex-ID: agm003591815 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Ac(SiPd)4
Alex-ID
agm003591815
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
315.16
ų
Cell a
6.0948
Å
Cell b
6.0948
Å
Cell c
8.4844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(SiPd)4
Ac
2.00 · 11.1%
Si
8.00 · 44.4%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.6767
eV/atom
Corrected total energy
-105.3240
eV
Raw total energy
-105.3240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

SiPd Ac2Si5Pd3 SiPd2

Computed at

2022-04-06 00:03:34.652579

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: agm003591815).

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 agm003591815
data_agm003591815
_cell_length_a     6.09479
_cell_length_b     6.09479
_cell_length_c     8.48439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.16483
_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
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.80430 0.83584 1.00000
  Si2 Si 0.50000 0.19570 0.83584 1.00000
  Si3 Si 0.80430 0.50000 0.16416 1.00000
  Si4 Si 0.19570 0.50000 0.16416 1.00000
  Si5 Si 0.30430 0.00000 0.33584 1.00000
  Si6 Si 0.69570 0.00000 0.33584 1.00000
  Si7 Si 0.00000 0.30430 0.66416 1.00000
  Si8 Si 0.00000 0.69570 0.66416 1.00000
  Pd1 Pd 0.23434 0.50000 0.87082 1.00000
  Pd2 Pd 0.76566 0.50000 0.87082 1.00000
  Pd3 Pd 0.50000 0.76566 0.12918 1.00000
  Pd4 Pd 0.50000 0.23434 0.12918 1.00000
  Pd5 Pd 0.00000 0.73434 0.37082 1.00000
  Pd6 Pd 0.00000 0.26566 0.37082 1.00000
  Pd7 Pd 0.26566 0.00000 0.62918 1.00000
  Pd8 Pd 0.73434 0.00000 0.62918 1.00000
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