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PtF5

Alexandria ALEX

Alex-ID: agm005546148 · Space group: C2/c (#15)

Basic Information

Formula
PtF5
Alex-ID
agm005546148
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.98
ų
Cell a
5.6691
Å
Cell b
5.6691
Å
Cell c
7.6430
Å
α angle
84.31
°
β angle
115.80
°
γ angle
123.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtF5
Pt
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.5028
eV/atom
Corrected total energy
-44.4154
eV
Raw total energy
-44.4154
eV

Electronic Structure

Indirect band gap
0.2365
eV
Direct band gap
0.2750
eV
DOS at Fermi level
1.2328
Total magnetisation
2.1304
μB

Additional Information

Prototype ID

AB5_24_spg9

Decomposition

PtF6 PtF4

Computed at

2023-05-29 05:26:21.421448

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: agm005546148).

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 agm005546148
data_agm005546148
_cell_length_a     5.66912
_cell_length_b     5.66912
_cell_length_c     7.64300
_cell_angle_alpha  84.31025
_cell_angle_beta   115.80341
_cell_angle_gamma  123.14898
_cell_volume       181.98472
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  F1 F 0.16478 0.38276 0.95166 1.00000
  F2 F 0.18102 0.94362 0.86190 1.00000
  F3 F 0.58171 0.31912 0.63810 1.00000
  F4 F 0.59099 0.84099 0.75000 1.00000
  F5 F 0.06890 0.78688 0.45166 1.00000
  F6 F 0.93110 0.21312 0.54834 1.00000
  F7 F 0.40901 0.15901 0.25000 1.00000
  F8 F 0.41829 0.68088 0.36190 1.00000
  F9 F 0.81898 0.05638 0.13810 1.00000
  F10 F 0.83522 0.61724 0.04834 1.00000
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