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PPdSe4

Alexandria ALEX

Alex-ID: agm005813633 · Space group: P-1 (#2)

Basic Information

Formula
PPdSe4
Alex-ID
agm005813633
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.44
ų
Cell a
4.4965
Å
Cell b
4.4758
Å
Cell c
7.3090
Å
α angle
99.55
°
β angle
74.27
°
γ angle
107.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPdSe4
P
1.00 · 16.7%
Pd
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-24.9722
eV
Raw total energy
-24.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3415_spg2

Decomposition

PPdSe Se

Computed at

2023-07-31 02:59:28.523533

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: agm005813633).

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 agm005813633
data_agm005813633
_cell_length_a     4.49648
_cell_length_b     4.47575
_cell_length_c     7.30898
_cell_angle_alpha  99.54733
_cell_angle_beta   74.26518
_cell_angle_gamma  107.52669
_cell_volume       134.44009
_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
  P1 P 0.49999 0.50000 1.00000 1.00000
  Pd1 Pd 1.00000 1.00000 0.00000 1.00000
  Se1 Se 0.65700 0.27991 0.25705 1.00000
  Se2 Se 0.85980 0.20214 0.74289 1.00000
  Se3 Se 0.34299 0.72009 0.74295 1.00000
  Se4 Se 0.14021 0.79787 0.25711 1.00000
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