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Pd4SeI

Alexandria ALEX

Alex-ID: agm003753554 · Space group: C2/c (#15)

Basic Information

Formula
Pd4SeI
Alex-ID
agm003753554
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.75
ų
Cell a
5.2947
Å
Cell b
5.1327
Å
Cell c
9.6551
Å
α angle
106.43
°
β angle
106.90
°
γ angle
86.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4SeI
Pd
8.00 · 66.7%
Se
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.0262
eV/atom
Corrected total energy
-51.9385
eV
Raw total energy
-51.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0678
eV
DOS at Fermi level
7.8643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2118_spg15

Decomposition

Pd4Se Pd3Se2 PdI2

Computed at

2022-04-19 01:19:59.075898

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: agm003753554).

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 agm003753554
data_agm003753554
_cell_length_a     5.29474
_cell_length_b     5.13273
_cell_length_c     9.65508
_cell_angle_alpha  106.42984
_cell_angle_beta   106.90047
_cell_angle_gamma  86.43773
_cell_volume       240.74951
_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
  Pd1 Pd 0.26772 0.90301 0.57374 1.00000
  Pd2 Pd 0.13362 0.77496 0.04776 1.00000
  Pd3 Pd 0.19398 0.32927 0.42626 1.00000
  Pd4 Pd 0.58586 0.72721 0.95224 1.00000
  Pd5 Pd 0.73228 0.09699 0.42626 1.00000
  Pd6 Pd 0.80602 0.67073 0.57374 1.00000
  Pd7 Pd 0.86638 0.22504 0.95224 1.00000
  Pd8 Pd 0.41414 0.27279 0.04776 1.00000
  Se1 Se 0.84274 0.09274 0.18547 1.00000
  Se2 Se 0.15726 0.90726 0.81453 1.00000
  I1 I 0.40499 0.65499 0.30997 1.00000
  I2 I 0.59501 0.34501 0.69003 1.00000
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