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PdPt3F6

Alexandria ALEX

Alex-ID: agm005241122 · Space group: P-1 (#2)

Basic Information

Formula
PdPt3F6
Alex-ID
agm005241122
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.69
ų
Cell a
5.5897
Å
Cell b
7.1704
Å
Cell c
5.6104
Å
α angle
118.10
°
β angle
99.42
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt3F6
Pd
1.00 · 10.0%
Pt
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-1.1081
eV/atom
Corrected total energy
-43.0611
eV
Raw total energy
-43.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.5474
Total magnetisation
1.1456
μB

Additional Information

Prototype ID

AB3C6_857_spg2

Decomposition

PdPtF6 Pt

Computed at

2023-04-21 09:52:32.364030

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: agm005241122).

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 agm005241122
data_agm005241122
_cell_length_a     5.58971
_cell_length_b     7.17039
_cell_length_c     5.61040
_cell_angle_alpha  118.10010
_cell_angle_beta   99.41536
_cell_angle_gamma  117.12684
_cell_volume       154.68787
_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 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  F1 F 0.12056 0.73631 0.87998 1.00000
  F2 F 0.87944 0.26369 0.12002 1.00000
  F3 F 0.21173 0.82884 0.44164 1.00000
  F4 F 0.78827 0.17116 0.55836 1.00000
  F5 F 0.45811 0.34290 0.21778 1.00000
  F6 F 0.54189 0.65710 0.78222 1.00000
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