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H4Pd8Se

Alexandria ALEX

Alex-ID: agm097367168 · Space group: Pm (#6)

Basic Information

Formula
H4Pd8Se
Alex-ID
agm097367168
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
154.97
ų
Cell a
2.9486
Å
Cell b
7.8733
Å
Cell c
7.8049
Å
α angle
58.79
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pd8Se
H
4.00 · 30.8%
Pd
8.00 · 61.5%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.0942
eV/atom
Corrected total energy
-59.2165
eV
Raw total energy
-59.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.4364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_148_spg12

Decomposition

Pd4Se HPd

Computed at

2025-06-15 23:48:35

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: agm097367168).

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 agm097367168
data_agm097367168
_cell_length_a     2.94861
_cell_length_b     7.87325
_cell_length_c     7.80487
_cell_angle_alpha  58.79146
_cell_angle_beta   89.99408
_cell_angle_gamma  89.99386
_cell_volume       154.97019
_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 0.23110 0.18260 0.10523 1.00000
  H2 H 0.73077 0.48585 0.02072 1.00000
  H3 H 0.23108 0.40461 0.64070 1.00000
  H4 H 0.73061 0.83916 0.39275 1.00000
  Pd1 Pd 0.73099 0.22655 0.22075 1.00000
  Pd2 Pd 0.73049 0.62352 0.14953 1.00000
  Pd3 Pd 0.73101 0.56528 0.53095 1.00000
  Pd4 Pd 0.73047 0.18289 0.87524 1.00000
  Pd5 Pd 0.23072 0.90207 0.22993 1.00000
  Pd6 Pd 0.23079 0.25960 0.51142 1.00000
  Pd7 Pd 0.23081 0.52395 0.86471 1.00000
  Pd8 Pd 0.73063 0.88942 0.60124 1.00000
  Se1 Se 0.23054 0.91449 0.85683 1.00000
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