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Ca2SiPd6

Alexandria ALEX

Alex-ID: agm005752209 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2SiPd6
Alex-ID
agm005752209
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.20
ų
Cell a
6.2579
Å
Cell b
6.2579
Å
Cell c
6.2100
Å
α angle
57.26
°
β angle
57.26
°
γ angle
57.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SiPd6
Ca
2.00 · 22.2%
Si
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7530
eV/atom
Corrected total energy
-47.3615
eV
Raw total energy
-47.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.5446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1787_spg12

Decomposition

Ca2SiPd6

Computed at

2023-07-12 22:32:36.604809

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: agm005752209).

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 agm005752209
data_agm005752209
_cell_length_a     6.25794
_cell_length_b     6.25794
_cell_length_c     6.21005
_cell_angle_alpha  57.26328
_cell_angle_beta   57.26328
_cell_angle_gamma  57.31750
_cell_volume       161.20124
_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 0.24483 0.24483 0.24089 1.00000
  Ca2 Ca 0.75517 0.75517 0.75911 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.23151 0.23151 0.75627 1.00000
  Pd2 Pd 0.22921 0.75808 0.23278 1.00000
  Pd3 Pd 0.77079 0.24192 0.76722 1.00000
  Pd4 Pd 0.75808 0.22921 0.23278 1.00000
  Pd5 Pd 0.24192 0.77079 0.76722 1.00000
  Pd6 Pd 0.76849 0.76849 0.24373 1.00000
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