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AgHPbF6

Alexandria ALEX

Alex-ID: agm005096972 · Space group: P1 (#1)

Basic Information

Formula
AgHPbF6
Alex-ID
agm005096972
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.27
ų
Cell a
5.7111
Å
Cell b
5.5294
Å
Cell c
5.7965
Å
α angle
93.83
°
β angle
95.70
°
γ angle
46.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHPbF6
Ag
1.00 · 11.1%
H
1.00 · 11.1%
Pb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.9608
eV/atom
Corrected total energy
-35.9697
eV
Raw total energy
-35.9697
eV

Electronic Structure

Indirect band gap
0.2447
eV
Direct band gap
0.3692
eV
DOS at Fermi level
1.8299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_475_spg1

Decomposition

PbF3 AgF2 HF

Computed at

2022-12-15 15:50:31.036764

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: agm005096972).

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 agm005096972
data_agm005096972
_cell_length_a     5.71108
_cell_length_b     5.52936
_cell_length_c     5.79649
_cell_angle_alpha  93.83085
_cell_angle_beta   95.69784
_cell_angle_gamma  46.11195
_cell_volume       131.26749
_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
  Ag1 Ag 0.10152 0.94509 0.02689 1.00000
  H1 H 0.79708 0.65648 0.26429 1.00000
  Pb1 Pb 0.39182 0.27016 0.56114 1.00000
  F1 F 0.00181 0.36067 0.30580 1.00000
  F2 F 0.26377 0.08120 0.75548 1.00000
  F3 F 0.54442 0.40385 0.85403 1.00000
  F4 F 0.90772 0.78873 0.66324 1.00000
  F5 F 0.37100 0.56621 0.33753 1.00000
  F6 F 0.62063 0.92765 0.23152 1.00000
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