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PrPd2F8

Alexandria ALEX

Alex-ID: agm005997690 · Space group: C2/m (#12)

Basic Information

Formula
PrPd2F8
Alex-ID
agm005997690
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.41
ų
Cell a
4.9987
Å
Cell b
6.1655
Å
Cell c
7.3541
Å
α angle
126.60
°
β angle
90.01
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPd2F8
Pr
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-2.5133
eV/atom
Corrected total energy
-54.1799
eV
Raw total energy
-54.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
3.1352
Total magnetisation
0.6015
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

PdF2 PdF3 PrF3

Computed at

2023-09-26 20:39:55

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: agm005997690).

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 agm005997690
data_agm005997690
_cell_length_a     4.99873
_cell_length_b     6.16549
_cell_length_c     7.35413
_cell_angle_alpha  126.59881
_cell_angle_beta   90.00522
_cell_angle_gamma  93.59474
_cell_volume       181.40604
_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
  Pr1 Pr 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.25852 0.23209 0.61603 1.00000
  Pd2 Pd 0.74148 0.76791 0.38394 1.00000
  F1 F 0.24948 0.83157 0.41586 1.00000
  F2 F 0.75052 0.16843 0.58411 1.00000
  F3 F 0.74910 0.77496 0.11559 1.00000
  F4 F 0.25073 0.22514 0.34068 1.00000
  F5 F 0.26255 0.63709 0.81850 1.00000
  F6 F 0.25090 0.22505 0.88440 1.00000
  F7 F 0.74928 0.77485 0.65930 1.00000
  F8 F 0.73745 0.36291 0.18150 1.00000
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