Navigation

HEAS Data Platform · Materials Science Database

PPd6Se

Alexandria ALEX

Alex-ID: agm005802029 · Space group: C2/m (#12)

Basic Information

Formula
PPd6Se
Alex-ID
agm005802029
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.58
ų
Cell a
7.9400
Å
Cell b
7.9400
Å
Cell c
6.5855
Å
α angle
107.32
°
β angle
107.09
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPd6Se
P
2.00 · 12.5%
Pd
12.00 · 75.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.1756
eV/atom
Corrected total energy
-82.9246
eV
Raw total energy
-82.9246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
7.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_670_spg12

Decomposition

Pd3Se2 PPd6 PPd3

Computed at

2023-07-25 01:46:21.632501

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: agm005802029).

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 agm005802029
data_agm005802029
_cell_length_a     7.93999
_cell_length_b     7.94002
_cell_length_c     6.58545
_cell_angle_alpha  107.32248
_cell_angle_beta   107.08969
_cell_angle_gamma  120.61814
_cell_volume       286.57584
_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 0.00000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.10287 0.67624 0.77912 1.00000
  Pd2 Pd 0.89713 0.32376 0.22088 1.00000
  Pd3 Pd 0.74890 0.58441 0.33331 1.00000
  Pd4 Pd 0.25110 0.41559 0.66669 1.00000
  Pd5 Pd 0.82841 0.16763 0.64390 1.00000
  Pd6 Pd 0.17159 0.83237 0.35610 1.00000
  Pd7 Pd 0.47627 0.81549 0.64390 1.00000
  Pd8 Pd 0.52373 0.18451 0.35610 1.00000
  Pd9 Pd 0.64453 0.83855 0.12425 1.00000
  Pd10 Pd 0.35547 0.16145 0.87575 1.00000
  Pd11 Pd 0.71431 0.52028 0.87575 1.00000
  Pd12 Pd 0.28569 0.47972 0.12425 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
Get direct link