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PdF3

Alexandria ALEX

Alex-ID: agm005543150 · Space group: Pnma (#62)

Basic Information

Formula
PdF3
Alex-ID
agm005543150
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
229.31
ų
Cell a
5.3011
Å
Cell b
5.5959
Å
Cell c
7.7302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdF3
Pd
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.5857
eV/atom
Corrected total energy
-63.1890
eV
Raw total energy
-63.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.7385
Total magnetisation
2.1396
μB

Additional Information

Prototype ID

AB3_122_spg62

Decomposition

PdF3

Computed at

2023-05-28 16:56:53.390116

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: agm005543150).

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 agm005543150
data_agm005543150
_cell_length_a     5.30112
_cell_length_b     5.59585
_cell_length_c     7.73016
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99908
_cell_angle_gamma  90.00000
_cell_volume       229.30990
_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 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.37763 0.52808 0.25000 1.00000
  F2 F 0.87763 0.97192 0.75000 1.00000
  F3 F 0.12237 0.02808 0.25000 1.00000
  F4 F 0.62237 0.47192 0.75000 1.00000
  F5 F 0.18483 0.30838 0.93951 1.00000
  F6 F 0.68483 0.19162 0.06049 1.00000
  F7 F 0.31517 0.80838 0.56049 1.00000
  F8 F 0.81517 0.69162 0.43951 1.00000
  F9 F 0.18483 0.30838 0.56049 1.00000
  F10 F 0.68483 0.19162 0.43951 1.00000
  F11 F 0.81517 0.69162 0.06049 1.00000
  F12 F 0.31517 0.80838 0.93951 1.00000
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