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SiPdSe

Alexandria ALEX

Alex-ID: agm002242533 · Space group: Pca2_1 (#29)

Basic Information

Formula
SiPdSe
Alex-ID
agm002242533
Elements
3
Sites
12
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
218.00
ų
Cell a
5.9402
Å
Cell b
5.9974
Å
Cell c
6.1192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPdSe
Si
4.00 · 33.3%
Se
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.4307
eV/atom
Corrected total energy
-61.5938
eV
Raw total energy
-61.5938
eV

Electronic Structure

Indirect band gap
0.3809
eV
Direct band gap
0.9064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

SiPd2 SiSe2

Computed at

2018-07-23 15:29:10

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: agm002242533).

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 agm002242533
data_agm002242533
_cell_length_a     5.94021
_cell_length_b     5.99743
_cell_length_c     6.11917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.00137
_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
  Si1 Si 0.88656 0.88955 0.37560 1.00000
  Si2 Si 0.88656 0.38955 0.62440 1.00000
  Si3 Si 0.38656 0.61045 0.37560 1.00000
  Si4 Si 0.38656 0.11045 0.62440 1.00000
  Se1 Se 0.10872 0.61641 0.85943 1.00000
  Se2 Se 0.10872 0.11641 0.14057 1.00000
  Se3 Se 0.60872 0.88359 0.85943 1.00000
  Se4 Se 0.60872 0.38359 0.14057 1.00000
  Pd1 Pd 0.00282 0.51759 0.26787 1.00000
  Pd2 Pd 0.50282 0.48241 0.73213 1.00000
  Pd3 Pd 0.50282 0.98241 0.26787 1.00000
  Pd4 Pd 0.00282 0.01759 0.73213 1.00000
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