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Pd3ClF7

Alexandria ALEX

Alex-ID: agm005990239 · Space group: Cm (#8)

Basic Information

Formula
Pd3ClF7
Alex-ID
agm005990239
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.96
ų
Cell a
6.7460
Å
Cell b
6.8797
Å
Cell c
6.0001
Å
α angle
66.75
°
β angle
55.79
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3ClF7
Pd
3.00 · 27.3%
Cl
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.4024
eV/atom
Corrected total energy
-42.2027
eV
Raw total energy
-42.2027
eV

Electronic Structure

Indirect band gap
0.0751
eV
Direct band gap
0.0943
eV
DOS at Fermi level
4.6243
Total magnetisation
2.0278
μB

Additional Information

Prototype ID

AB3C7_74_spg160

Decomposition

PdF3 PdCl2 PdF2

Computed at

2023-08-11 22:11:04.502443

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: agm005990239).

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 agm005990239
data_agm005990239
_cell_length_a     6.74597
_cell_length_b     6.87973
_cell_length_c     6.00008
_cell_angle_alpha  66.75096
_cell_angle_beta   55.79493
_cell_angle_gamma  60.64109
_cell_volume       197.96236
_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 0.07409 0.25475 0.59707 1.00000
  Pd2 Pd 0.57139 0.75302 0.60149 1.00000
  Pd3 Pd 0.07409 0.75302 0.60149 1.00000
  Cl1 Cl 0.75617 0.56352 0.92414 1.00000
  F1 F 0.35154 0.93468 0.36223 1.00000
  F2 F 0.29512 0.61383 0.79593 1.00000
  F3 F 0.85164 0.89144 0.40527 1.00000
  F4 F 0.30102 0.04463 0.77387 1.00000
  F5 F 0.88047 0.04463 0.77387 1.00000
  F6 F 0.27181 0.46450 0.41671 1.00000
  F7 F 0.84698 0.46450 0.41671 1.00000
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