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AgBiF6

Alexandria ALEX

Alex-ID: agm077706504 · Space group: Cm (#8)

Basic Information

Formula
AgBiF6
Alex-ID
agm077706504
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.53
ų
Cell a
5.3997
Å
Cell b
5.3997
Å
Cell c
6.5210
Å
α angle
67.75
°
β angle
112.25
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiF6
Ag
1.00 · 12.5%
Bi
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-2.0314
eV/atom
Corrected total energy
-31.5067
eV
Raw total energy
-31.5067
eV

Electronic Structure

Indirect band gap
0.3703
eV
Direct band gap
0.5878
eV
DOS at Fermi level
0.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1087_spg2

Decomposition

AgBiF6

Computed at

2025-01-09 09:48:08

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: agm077706504).

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 agm077706504
data_agm077706504
_cell_length_a     5.39969
_cell_length_b     5.39969
_cell_length_c     6.52101
_cell_angle_alpha  67.74537
_cell_angle_beta   112.25463
_cell_angle_gamma  89.95336
_cell_volume       160.53395
_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 0.73502 0.26498 0.02867 1.00000
  Bi1 Bi 0.38468 0.61532 0.35075 1.00000
  F1 F 0.33597 0.30788 0.63369 1.00000
  F2 F 0.69212 0.66403 0.63369 1.00000
  F3 F 0.47297 0.93080 0.09471 1.00000
  F4 F 0.06920 0.52703 0.09471 1.00000
  F5 F 0.64644 0.35356 0.32739 1.00000
  F6 F 0.09647 0.90353 0.31531 1.00000
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