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HPdSe

Alexandria ALEX

Alex-ID: agm005651165 · Space group: Cm (#8)

Basic Information

Formula
HPdSe
Alex-ID
agm005651165
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.13
ų
Cell a
3.4280
Å
Cell b
3.4274
Å
Cell c
9.6008
Å
α angle
100.38
°
β angle
100.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPdSe
H
2.00 · 33.3%
Pd
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.1610
eV/atom
Corrected total energy
-24.8125
eV
Raw total energy
-24.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
2.5581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9973_spg12

Decomposition

H4Pd H3Se PdSe

Computed at

2023-06-19 09:58:34.442264

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: agm005651165).

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 agm005651165
data_agm005651165
_cell_length_a     3.42803
_cell_length_b     3.42741
_cell_length_c     9.60076
_cell_angle_alpha  100.37944
_cell_angle_beta   100.23782
_cell_angle_gamma  89.99902
_cell_volume       109.12971
_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 0.34111 0.34159 0.21226 1.00000
  H2 H 0.32769 0.29920 0.13182 1.00000
  Pd1 Pd 0.51480 0.51842 0.57889 1.00000
  Pd2 Pd 0.10753 0.11231 0.76510 1.00000
  Se1 Se 0.96435 0.96743 0.47751 1.00000
  Se2 Se 0.65835 0.66358 0.86649 1.00000
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