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PdCl2F

Alexandria ALEX

Alex-ID: agm005697748 · Space group: Pnna (#52)

Basic Information

Formula
PdCl2F
Alex-ID
agm005697748
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
327.11
ų
Cell a
5.4562
Å
Cell b
6.1431
Å
Cell c
9.7591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdCl2F
Pd
4.00 · 25.0%
Cl
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.0349
eV/atom
Corrected total energy
-53.0421
eV
Raw total energy
-53.0421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
13.1905
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2_9048_spg33

Decomposition

PdCl2F

Computed at

2023-07-14 15:48:10.400825

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: agm005697748).

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 agm005697748
data_agm005697748
_cell_length_a     5.45622
_cell_length_b     6.14313
_cell_length_c     9.75912
_cell_angle_alpha  89.99978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       327.10835
_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
  Pd1 Pd 0.00002 0.25000 0.59634 1.00000
  Pd2 Pd 0.99998 0.75000 0.40366 1.00000
  Pd3 Pd 0.50002 0.25000 0.90366 1.00000
  Pd4 Pd 0.49998 0.75000 0.09634 1.00000
  Cl1 Cl 0.73298 0.92846 0.91593 1.00000
  Cl2 Cl 0.26702 0.07154 0.08407 1.00000
  Cl3 Cl 0.23298 0.57154 0.58407 1.00000
  Cl4 Cl 0.76702 0.42846 0.41593 1.00000
  Cl5 Cl 0.73296 0.42847 0.08409 1.00000
  Cl6 Cl 0.26704 0.57153 0.91591 1.00000
  Cl7 Cl 0.23296 0.07153 0.41591 1.00000
  Cl8 Cl 0.76704 0.92847 0.58409 1.00000
  F1 F 0.24996 0.63777 0.24999 1.00000
  F2 F 0.75004 0.36223 0.75001 1.00000
  F3 F 0.74996 0.86223 0.25001 1.00000
  F4 F 0.25004 0.13777 0.74999 1.00000
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