Navigation

HEAS Data Platform · Materials Science Database

H2Pb5F12

Alexandria ALEX

Alex-ID: agm005673918 · Space group: P-1 (#2)

Basic Information

Formula
H2Pb5F12
Alex-ID
agm005673918
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.35
ų
Cell a
6.1178
Å
Cell b
7.7449
Å
Cell c
8.0404
Å
α angle
108.57
°
β angle
87.11
°
γ angle
112.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pb5F12
H
2.00 · 10.5%
Pb
5.00 · 26.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-2.4775
eV/atom
Corrected total energy
-89.1407
eV
Raw total energy
-89.1407
eV

Electronic Structure

Indirect band gap
3.8904
eV
Direct band gap
4.0871
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_383_spg2

Decomposition

HPbF3 PbF2

Computed at

2023-06-23 08:50:52.272853

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: agm005673918).

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 agm005673918
data_agm005673918
_cell_length_a     6.11785
_cell_length_b     7.74493
_cell_length_c     8.04036
_cell_angle_alpha  108.57290
_cell_angle_beta   87.10568
_cell_angle_gamma  112.56820
_cell_volume       332.35348
_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
  H1 H 0.77038 0.02088 0.96841 1.00000
  H2 H 0.22962 0.97912 0.03159 1.00000
  Pb1 Pb 0.39525 0.68664 0.68366 1.00000
  Pb2 Pb 0.31654 0.65586 0.15388 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.68346 0.34414 0.84612 1.00000
  Pb5 Pb 0.60476 0.31336 0.31634 1.00000
  F1 F 0.21966 0.99238 0.20551 1.00000
  F2 F 0.08970 0.54370 0.86103 1.00000
  F3 F 0.60705 0.62975 0.89537 1.00000
  F4 F 0.20852 0.77864 0.47085 1.00000
  F5 F 0.65112 0.67672 0.42789 1.00000
  F6 F 0.26511 0.96743 0.90292 1.00000
  F7 F 0.73489 0.03257 0.09709 1.00000
  F8 F 0.79148 0.22136 0.52915 1.00000
  F9 F 0.34888 0.32328 0.57211 1.00000
  F10 F 0.91030 0.45630 0.13897 1.00000
  F11 F 0.39295 0.37025 0.10463 1.00000
  F12 F 0.78034 0.00762 0.79449 1.00000
Get direct link