Navigation

HEAS Data Platform · Materials Science Database

H2Pd3Se4

Alexandria ALEX

Alex-ID: agm005653349 · Space group: C2/m (#12)

Basic Information

Formula
H2Pd3Se4
Alex-ID
agm005653349
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.28
ų
Cell a
6.3902
Å
Cell b
7.0430
Å
Cell c
6.5753
Å
α angle
80.71
°
β angle
60.94
°
γ angle
63.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd3Se4
H
2.00 · 22.2%
Pd
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.0806
eV/atom
Corrected total energy
-36.7460
eV
Raw total energy
-36.7460
eV

Electronic Structure

Indirect band gap
0.4492
eV
Direct band gap
0.5345
eV
DOS at Fermi level
-0.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_936_spg12

Decomposition

H3Se PdSe2 PdSe

Computed at

2023-06-27 03:56:07.635716

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: agm005653349).

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 agm005653349
data_agm005653349
_cell_length_a     6.39021
_cell_length_b     7.04303
_cell_length_c     6.57527
_cell_angle_alpha  80.71477
_cell_angle_beta   60.93796
_cell_angle_gamma  63.21318
_cell_volume       230.28253
_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 0.88961 0.71271 0.50922 1.00000
  H2 H 0.11039 0.28728 0.49079 1.00000
  Pd1 Pd 0.00001 0.49999 0.99998 1.00000
  Pd2 Pd 0.00001 0.99999 1.00000 1.00000
  Pd3 Pd 0.50002 0.49999 0.99998 1.00000
  Se1 Se 0.69669 0.33489 0.27067 1.00000
  Se2 Se 0.02608 0.70353 0.24578 1.00000
  Se3 Se 0.30329 0.66513 0.72935 1.00000
  Se4 Se 0.97391 0.29649 0.75422 1.00000
Get direct link