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YPdCl6

Alexandria ALEX

Alex-ID: agm003764652 · Space group: P-1 (#2)

Basic Information

Formula
YPdCl6
Alex-ID
agm003764652
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.75
ų
Cell a
6.3331
Å
Cell b
6.5797
Å
Cell c
6.7949
Å
α angle
63.76
°
β angle
62.33
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPdCl6
Y
1.00 · 12.5%
Pd
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-1.6589
eV/atom
Corrected total energy
-32.4501
eV
Raw total energy
-32.4501
eV

Electronic Structure

Indirect band gap
0.2125
eV
Direct band gap
0.3809
eV
DOS at Fermi level
0.7931
Total magnetisation
1.0055
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

PdCl4 PdCl2 YCl3

Computed at

2022-04-20 00:14:07.108571

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: agm003764652).

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 agm003764652
data_agm003764652
_cell_length_a     6.33313
_cell_length_b     6.57968
_cell_length_c     6.79487
_cell_angle_alpha  63.75727
_cell_angle_beta   62.33036
_cell_angle_gamma  58.25139
_cell_volume       205.75115
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08654 0.40348 0.75119 1.00000
  Cl2 Cl 0.77092 0.07552 0.76442 1.00000
  Cl3 Cl 0.60169 0.22532 0.24069 1.00000
  Cl4 Cl 0.22908 0.92448 0.23558 1.00000
  Cl5 Cl 0.91346 0.59652 0.24881 1.00000
  Cl6 Cl 0.39831 0.77468 0.75931 1.00000
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