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Au5BrF3

Alexandria ALEX

Alex-ID: agm072591369 · Space group: P1 (#1)

Basic Information

Formula
Au5BrF3
Alex-ID
agm072591369
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.77
ų
Cell a
5.9364
Å
Cell b
5.8125
Å
Cell c
6.4662
Å
α angle
111.06
°
β angle
91.00
°
γ angle
108.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5BrF3
Au
5.00 · 55.6%
Br
1.00 · 11.1%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-26.8583
eV
Raw total energy
-26.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_352_spg5

Decomposition

Au3F8 AuBrF2 Au

Computed at

2024-09-24 07:33:47.903109

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: agm072591369).

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 agm072591369
data_agm072591369
_cell_length_a     5.93639
_cell_length_b     5.81247
_cell_length_c     6.46624
_cell_angle_alpha  111.06160
_cell_angle_beta   90.99936
_cell_angle_gamma  108.85691
_cell_volume       194.77025
_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
  Au1 Au 0.13428 0.00245 0.65114 1.00000
  Au2 Au 0.62168 0.48746 0.65649 1.00000
  Au3 Au 0.31876 0.45697 0.29589 1.00000
  Au4 Au 0.12864 0.50676 0.66817 1.00000
  Au5 Au 0.87257 0.48451 0.29066 1.00000
  Br1 Br 0.80582 0.97067 0.87422 1.00000
  F1 F 0.56106 0.42857 0.04649 1.00000
  F2 F 0.10570 0.60407 0.01521 1.00000
  F3 F 0.45149 0.05855 0.50173 1.00000
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