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H4Pd2Cl

Alexandria ALEX

Alex-ID: agm096596609 · Space group: Pm (#6)

Basic Information

Formula
H4Pd2Cl
Alex-ID
agm096596609
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
77.74
ų
Cell a
3.0513
Å
Cell b
4.5997
Å
Cell c
5.5594
Å
α angle
89.98
°
β angle
94.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pd2Cl
H
4.00 · 57.1%
Pd
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-25.5652
eV
Raw total energy
-25.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2070_spg1

Decomposition

H3Cl HPd HCl

Computed at

2025-04-12 03:10:39

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: agm096596609).

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 agm096596609
data_agm096596609
_cell_length_a     3.05131
_cell_length_b     4.59971
_cell_length_c     5.55943
_cell_angle_alpha  89.98218
_cell_angle_beta   94.92212
_cell_angle_gamma  90.00456
_cell_volume       77.73953
_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 0.51331 0.73219 0.49521 1.00000
  H2 H 0.00513 0.14267 0.32058 1.00000
  H3 H 0.06473 0.14307 0.68384 1.00000
  H4 H 0.51323 0.55345 0.49427 1.00000
  Pd1 Pd 0.02159 0.14290 0.00098 1.00000
  Pd2 Pd 0.53162 0.14285 0.50143 1.00000
  Cl1 Cl 0.85039 0.64286 0.00369 1.00000
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