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HPd6Se

Alexandria ALEX

Alex-ID: agm005802010 · Space group: C2/m (#12)

Basic Information

Formula
HPd6Se
Alex-ID
agm005802010
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.00
ų
Cell a
6.7963
Å
Cell b
6.7963
Å
Cell c
7.1432
Å
α angle
109.14
°
β angle
104.47
°
γ angle
113.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPd6Se
H
2.00 · 12.5%
Pd
12.00 · 75.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.0332
eV/atom
Corrected total energy
-75.2435
eV
Raw total energy
-75.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
11.4723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Pd4Se HPd Pd

Computed at

2023-07-10 05:05:05.823709

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: agm005802010).

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 agm005802010
data_agm005802010
_cell_length_a     6.79632
_cell_length_b     6.79632
_cell_length_c     7.14322
_cell_angle_alpha  109.13632
_cell_angle_beta   104.46793
_cell_angle_gamma  113.13257
_cell_volume       257.99674
_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
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.09933 0.63986 0.73919 1.00000
  Pd2 Pd 0.90067 0.36014 0.26081 1.00000
  Pd3 Pd 0.79061 0.70419 0.49481 1.00000
  Pd4 Pd 0.20939 0.29581 0.50519 1.00000
  Pd5 Pd 0.84830 0.15952 0.64087 1.00000
  Pd6 Pd 0.15170 0.84048 0.35913 1.00000
  Pd7 Pd 0.48135 0.79258 0.64087 1.00000
  Pd8 Pd 0.51865 0.20742 0.35913 1.00000
  Pd9 Pd 0.72092 0.86598 0.19394 1.00000
  Pd10 Pd 0.27908 0.13402 0.80606 1.00000
  Pd11 Pd 0.67203 0.52697 0.80606 1.00000
  Pd12 Pd 0.32797 0.47303 0.19394 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
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