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Ca(SiPd2)4

Alexandria ALEX

Alex-ID: agm003671809 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(SiPd2)4
Alex-ID
agm003671809
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.29
ų
Cell a
5.2921
Å
Cell b
6.6969
Å
Cell c
6.6969
Å
α angle
81.02
°
β angle
66.73
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiPd2)4
Ca
1.00 · 7.7%
Si
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-73.0256
eV
Raw total energy
-73.0256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
6.7990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ca2Si7Pd12 Ca3Si11Pd23 SiPd2

Computed at

2022-04-21 08:14:12.019033

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: agm003671809).

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 agm003671809
data_agm003671809
_cell_length_a     5.29214
_cell_length_b     6.69690
_cell_length_c     6.69690
_cell_angle_alpha  81.01830
_cell_angle_beta   66.72661
_cell_angle_gamma  66.72661
_cell_volume       200.29041
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.32865 0.67135 1.00000
  Pd2 Pd 1.00000 0.67135 0.32865 1.00000
  Pd3 Pd 0.32865 0.67135 0.67135 1.00000
  Pd4 Pd 0.67135 0.32865 0.32865 1.00000
  Pd5 Pd 0.50000 0.77381 0.22619 1.00000
  Pd6 Pd 0.50000 0.22619 0.77381 1.00000
  Pd7 Pd 0.27381 0.22619 0.22619 1.00000
  Pd8 Pd 0.72619 0.77381 0.77381 1.00000
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