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AgBiPbF6

Alexandria ALEX

Alex-ID: agm005087101 · Space group: P-31c (#163)

Basic Information

Formula
AgBiPbF6
Alex-ID
agm005087101
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
347.32
ų
Cell a
6.1823
Å
Cell b
6.1823
Å
Cell c
10.4928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiPbF6
Ag
2.00 · 11.1%
Bi
2.00 · 11.1%
Pb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-2.3865
eV/atom
Corrected total energy
-80.8851
eV
Raw total energy
-80.8851
eV

Electronic Structure

Indirect band gap
3.3267
eV
Direct band gap
3.3770
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

AgBiF4 PbF2

Computed at

2022-08-06 15:41:47.220752

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: agm005087101).

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 agm005087101
data_agm005087101
_cell_length_a     6.18234
_cell_length_b     6.18234
_cell_length_c     10.49279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.31833
_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 0.33333 0.66667 0.25000 1.00000
  Ag2 Ag 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.66667 0.33333 0.25000 1.00000
  Bi2 Bi 0.33333 0.66667 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  F1 F 0.67933 0.65156 0.13220 1.00000
  F2 F 0.97223 0.32067 0.13220 1.00000
  F3 F 0.32067 0.97223 0.63220 1.00000
  F4 F 0.02777 0.67933 0.86780 1.00000
  F5 F 0.34844 0.32067 0.36780 1.00000
  F6 F 0.97223 0.65156 0.36780 1.00000
  F7 F 0.65156 0.97223 0.86780 1.00000
  F8 F 0.67933 0.02777 0.36780 1.00000
  F9 F 0.02777 0.34844 0.63220 1.00000
  F10 F 0.34844 0.02777 0.13220 1.00000
  F11 F 0.65156 0.67933 0.63220 1.00000
  F12 F 0.32067 0.34844 0.86780 1.00000
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