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AlPbF5

Alexandria ALEX

Alex-ID: agm005758954 · Space group: C2/c (#15)

Basic Information

Formula
AlPbF5
Alex-ID
agm005758954
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.63
ų
Cell a
5.7168
Å
Cell b
5.7168
Å
Cell c
7.9115
Å
α angle
96.19
°
β angle
114.33
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPbF5
Al
2.00 · 14.3%
Pb
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-3.3650
eV/atom
Corrected total energy
-76.2231
eV
Raw total energy
-76.2230
eV

Electronic Structure

Indirect band gap
5.3463
eV
Direct band gap
5.4621
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

AlPbF5

Computed at

2023-07-14 02:46:37.201359

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: agm005758954).

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 agm005758954
data_agm005758954
_cell_length_a     5.71683
_cell_length_b     5.71683
_cell_length_c     7.91145
_cell_angle_alpha  96.19387
_cell_angle_beta   114.33000
_cell_angle_gamma  106.29234
_cell_volume       218.63223
_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
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.71166 0.46166 0.25000 1.00000
  Pb2 Pb 0.28834 0.53834 0.75000 1.00000
  F1 F 0.88968 0.21141 0.10301 1.00000
  F2 F 0.20092 0.73432 0.46733 1.00000
  F3 F 0.39160 0.21333 0.60301 1.00000
  F4 F 0.29648 0.04648 0.25000 1.00000
  F5 F 0.76699 0.73358 0.03267 1.00000
  F6 F 0.23301 0.26642 0.96733 1.00000
  F7 F 0.70352 0.95352 0.75000 1.00000
  F8 F 0.60840 0.78667 0.39699 1.00000
  F9 F 0.79908 0.26568 0.53267 1.00000
  F10 F 0.11032 0.78859 0.89699 1.00000
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