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AlPtF6

Alexandria ALEX

Alex-ID: agm005807393 · Space group: C2/m (#12)

Basic Information

Formula
AlPtF6
Alex-ID
agm005807393
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.92
ų
Cell a
5.0260
Å
Cell b
5.1826
Å
Cell c
5.1826
Å
α angle
121.89
°
β angle
97.90
°
γ angle
97.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPtF6
Al
1.00 · 12.5%
Pt
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-2.5526
eV/atom
Corrected total energy
-38.7774
eV
Raw total energy
-38.7774
eV

Electronic Structure

Indirect band gap
1.0140
eV
Direct band gap
1.0593
eV
DOS at Fermi level
-0.0264
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

PtF4 Pt AlF3

Computed at

2023-07-24 19:36:30.491255

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: agm005807393).

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 agm005807393
data_agm005807393
_cell_length_a     5.02597
_cell_length_b     5.18256
_cell_length_c     5.18256
_cell_angle_alpha  121.89242
_cell_angle_beta   97.90307
_cell_angle_gamma  97.90306
_cell_volume       109.92417
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  F1 F 0.76307 0.62721 0.90252 1.00000
  F2 F 0.76307 0.90252 0.62721 1.00000
  F3 F 0.23693 0.09748 0.37279 1.00000
  F4 F 0.23693 0.37279 0.09748 1.00000
  F5 F 0.78232 0.21980 0.21980 1.00000
  F6 F 0.21768 0.78020 0.78020 1.00000
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