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AcPbF5

Alexandria ALEX

Alex-ID: agm005759552 · Space group: C2/c (#15)

Basic Information

Formula
AcPbF5
Alex-ID
agm005759552
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.65
ų
Cell a
6.5359
Å
Cell b
6.5359
Å
Cell c
8.9731
Å
α angle
96.42
°
β angle
114.18
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPbF5
Ac
2.00 · 14.3%
Pb
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-3.6694
eV/atom
Corrected total energy
-81.2109
eV
Raw total energy
-81.2109
eV

Electronic Structure

Indirect band gap
4.1028
eV
Direct band gap
4.1695
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

PbF2 AcF3

Computed at

2023-07-14 04:10:08.597893

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: agm005759552).

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 agm005759552
data_agm005759552
_cell_length_a     6.53590
_cell_length_b     6.53590
_cell_length_c     8.97306
_cell_angle_alpha  96.41615
_cell_angle_beta   114.17510
_cell_angle_gamma  106.51982
_cell_volume       323.64682
_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
  Ac1 Ac 0.70884 0.45884 0.25000 1.00000
  Ac2 Ac 0.29116 0.54116 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  F1 F 0.86158 0.23759 0.12959 1.00000
  F2 F 0.13655 0.67711 0.46549 1.00000
  F3 F 0.39200 0.26801 0.62959 1.00000
  F4 F 0.39159 0.14159 0.25000 1.00000
  F5 F 0.71163 0.67106 0.03451 1.00000
  F6 F 0.28837 0.32894 0.96549 1.00000
  F7 F 0.60841 0.85841 0.75000 1.00000
  F8 F 0.60800 0.73199 0.37041 1.00000
  F9 F 0.86345 0.32289 0.53451 1.00000
  F10 F 0.13842 0.76241 0.87041 1.00000
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