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Ca(SiPd3)3

Alexandria ALEX

Alex-ID: agm006014715 · Space group: C2/m (#12)

Basic Information

Formula
Ca(SiPd3)3
Alex-ID
agm006014715
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.89
ų
Cell a
5.1992
Å
Cell b
6.3626
Å
Cell c
7.0625
Å
α angle
83.26
°
β angle
68.40
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiPd3)3
Ca
1.00 · 7.7%
Si
3.00 · 23.1%
Pd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.5838
eV/atom
Corrected total energy
-72.5960
eV
Raw total energy
-72.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.8563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

SiPd3 Ca3(Si3Pd10)2 SiPd2

Computed at

2023-08-10 08:17:40.447947

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: agm006014715).

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 agm006014715
data_agm006014715
_cell_length_a     5.19922
_cell_length_b     6.36260
_cell_length_c     7.06251
_cell_angle_alpha  83.26110
_cell_angle_beta   68.40239
_cell_angle_gamma  71.40978
_cell_volume       205.89458
_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 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.68423 0.77425 0.77960 1.00000
  Pd2 Pd 0.31577 0.22575 0.22040 1.00000
  Pd3 Pd 0.53616 0.22575 0.77960 1.00000
  Pd4 Pd 0.46384 0.77425 0.22040 1.00000
  Pd5 Pd 0.70129 0.31590 0.36593 1.00000
  Pd6 Pd 0.29871 0.68410 0.63407 1.00000
  Pd7 Pd 0.93278 0.68410 0.36593 1.00000
  Pd8 Pd 0.06722 0.31590 0.63407 1.00000
  Pd9 Pd 0.00000 0.50000 0.00000 1.00000
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