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PdSe2

Alexandria ALEX

Alex-ID: agm010219607 · Space group: Cmce (#64)

Basic Information

Formula
PdSe2
Alex-ID
agm010219607
Elements
2
Sites
6
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
131.71
ų
Cell a
3.7851
Å
Cell b
3.7851
Å
Cell c
10.6055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdSe2
Pd
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.2525
eV/atom
Corrected total energy
-25.8628
eV
Raw total energy
-25.8628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
1.7691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_968_spg42

Decomposition

PdSe2

Computed at

2025-04-15 02:50:36

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: agm010219607).

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 agm010219607
data_agm010219607
_cell_length_a     3.78515
_cell_length_b     3.78515
_cell_length_c     10.60549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.90679
_cell_volume       131.71480
_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 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.83136 0.16864 0.87756 1.00000
  Se2 Se 0.66864 0.33136 0.37756 1.00000
  Se3 Se 0.33136 0.66864 0.62244 1.00000
  Se4 Se 0.16864 0.83136 0.12244 1.00000
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