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Pa6Pd3Se14

Alexandria ALEX

Alex-ID: agm008444902 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Pa6Pd3Se14
Alex-ID
agm008444902
Elements
3
Sites
23
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
521.61
ų
Cell a
10.0126
Å
Cell b
10.0126
Å
Cell c
6.0078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Pd3Se14
Pa
6.00 · 26.1%
Pd
3.00 · 13.0%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.1433
eV/atom
Corrected total energy
-147.7339
eV
Raw total energy
-147.7339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2618
Total magnetisation
2.2108
μB

Additional Information

Prototype ID

A3B6C14_26_spg143

Decomposition

PaPd7 PaPd8 Pa2Se5

Computed at

2024-05-05 14:18:16.190364

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: agm008444902).

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 agm008444902
data_agm008444902
_cell_length_a     10.01262
_cell_length_b     10.01262
_cell_length_c     6.00784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.60799
_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
  Pa1 Pa 0.18855 0.37710 0.76671 1.00000
  Pa2 Pa 0.18855 0.81145 0.76671 1.00000
  Pa3 Pa 0.62290 0.81145 0.76671 1.00000
  Pa4 Pa 0.81196 0.62392 0.27349 1.00000
  Pa5 Pa 0.81196 0.18804 0.27349 1.00000
  Pa6 Pa 0.37608 0.18804 0.27349 1.00000
  Pd1 Pd 0.33333 0.66667 0.10413 1.00000
  Pd2 Pd 0.66667 0.33333 0.61438 1.00000
  Pd3 Pd 0.00000 0.00000 0.38668 1.00000
  Se1 Se 0.47212 0.52788 0.00897 1.00000
  Se2 Se 0.05576 0.52788 0.00897 1.00000
  Se3 Se 0.47212 0.94424 0.00897 1.00000
  Se4 Se 0.52885 0.47115 0.51355 1.00000
  Se5 Se 0.94230 0.47115 0.51355 1.00000
  Se6 Se 0.52885 0.05770 0.51355 1.00000
  Se7 Se 0.33333 0.66667 0.53236 1.00000
  Se8 Se 0.66667 0.33333 0.04056 1.00000
  Se9 Se 0.13889 0.27778 0.29294 1.00000
  Se10 Se 0.13889 0.86111 0.29294 1.00000
  Se11 Se 0.72222 0.86111 0.29294 1.00000
  Se12 Se 0.87431 0.74861 0.80406 1.00000
  Se13 Se 0.87431 0.12569 0.80406 1.00000
  Se14 Se 0.25139 0.12569 0.80406 1.00000
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