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Pt2PbF8

Alexandria ALEX

Alex-ID: agm005995620 · Space group: C2/m (#12)

Basic Information

Formula
Pt2PbF8
Alex-ID
agm005995620
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.67
ų
Cell a
4.1222
Å
Cell b
7.3096
Å
Cell c
6.5078
Å
α angle
114.18
°
β angle
107.85
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2PbF8
Pb
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-1.7630
eV/atom
Corrected total energy
-46.6416
eV
Raw total energy
-46.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.2732
Total magnetisation
0.7062
μB

Additional Information

Prototype ID

AB2C8_1629_spg12

Decomposition

PtPbF6 Pt PtF4

Computed at

2023-10-17 02:56:41.129807

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: agm005995620).

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 agm005995620
data_agm005995620
_cell_length_a     4.12225
_cell_length_b     7.30960
_cell_length_c     6.50777
_cell_angle_alpha  114.17543
_cell_angle_beta   107.85384
_cell_angle_gamma  89.62886
_cell_volume       168.66995
_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
  Pb1 Pb 0.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.38964 0.37470 0.77931 1.00000
  Pt2 Pt 0.61036 0.62530 0.22067 1.00000
  F1 F 0.11072 0.65886 0.22176 1.00000
  F2 F 0.88928 0.34114 0.77820 1.00000
  F3 F 0.56556 0.85940 0.13110 1.00000
  F4 F 0.21334 0.16031 0.42304 1.00000
  F5 F 0.34107 0.59549 0.68810 1.00000
  F6 F 0.43444 0.14061 0.86889 1.00000
  F7 F 0.78666 0.83968 0.57694 1.00000
  F8 F 0.65893 0.40451 0.31191 1.00000
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