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BiAuF6

Alexandria ALEX

Alex-ID: agm080969531 · Space group: P1 (#1)

Basic Information

Formula
BiAuF6
Alex-ID
agm080969531
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.82
ų
Cell a
4.4743
Å
Cell b
4.4801
Å
Cell c
6.8879
Å
α angle
80.20
°
β angle
72.97
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiAuF6
Bi
1.00 · 12.5%
Au
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-2.0693
eV/atom
Corrected total energy
-32.2357
eV
Raw total energy
-32.2357
eV

Electronic Structure

Indirect band gap
1.3806
eV
Direct band gap
1.5379
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1169_spg2

Decomposition

Bi(AuF4)3 BiF3

Computed at

2025-03-04 14:03:50

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: agm080969531).

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 agm080969531
data_agm080969531
_cell_length_a     4.47435
_cell_length_b     4.48014
_cell_length_c     6.88791
_cell_angle_alpha  80.19805
_cell_angle_beta   72.96522
_cell_angle_gamma  74.93628
_cell_volume       126.81525
_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
  Bi1 Bi 0.94466 0.02369 0.17841 1.00000
  Au1 Au 0.75628 0.66697 0.69438 1.00000
  F1 F 0.33749 0.69722 0.89893 1.00000
  F2 F 0.60900 0.05638 0.53311 1.00000
  F3 F 0.43838 0.11110 0.15415 1.00000
  F4 F 0.81857 0.51870 0.22542 1.00000
  F5 F 0.15812 0.65973 0.48025 1.00000
  F6 F 0.93750 0.26622 0.83535 1.00000
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