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Si2Pd

Alexandria ALEX

Alex-ID: agm002019982 · Space group: P2_1/m (#11)

Basic Information

Formula
Si2Pd
Alex-ID
agm002019982
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
94.28
ų
Cell a
3.6279
Å
Cell b
4.3479
Å
Cell c
5.9870
Å
α angle
90.00
°
β angle
93.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Pd
Si
4.00 · 66.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-33.1589
eV
Raw total energy
-33.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1122
eV
DOS at Fermi level
1.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_202_spg59

Decomposition

SiPd Si

Computed at

2021-11-13 07:10:38.626398

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: agm002019982).

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 agm002019982
data_agm002019982
_cell_length_a     3.62785
_cell_length_b     4.34793
_cell_length_c     5.98700
_cell_angle_alpha  90.00000
_cell_angle_beta   93.34119
_cell_angle_gamma  90.00000
_cell_volume       94.27623
_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 0.19677 0.25000 0.74688 1.00000
  Si2 Si 0.80323 0.75000 0.25312 1.00000
  Si3 Si 0.69167 0.25000 0.47143 1.00000
  Si4 Si 0.30833 0.75000 0.52857 1.00000
  Pd1 Pd 0.75005 0.25000 0.06112 1.00000
  Pd2 Pd 0.24995 0.75000 0.93888 1.00000
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