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AuBrF2

Alexandria ALEX

Alex-ID: agm071306199 · Space group: P4_332 (#212)

Basic Information

Formula
AuBrF2
Alex-ID
agm071306199
Elements
3
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
420.64
ų
Cell a
7.4927
Å
Cell b
7.4927
Å
Cell c
7.4927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuBrF2
Au
4.00 · 25.0%
Br
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-0.7888
eV/atom
Corrected total energy
-43.7866
eV
Raw total energy
-43.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11062_spg212

Decomposition

AuBrF2

Computed at

2024-08-06 14:28:11.072072

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: agm071306199).

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 agm071306199
data_agm071306199
_cell_length_a     7.49270
_cell_length_b     7.49270
_cell_length_c     7.49270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.64365
_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 0.12500 0.12500 0.12500 1.00000
  Au2 Au 0.37500 0.87500 0.62500 1.00000
  Au3 Au 0.87500 0.62500 0.37500 1.00000
  Au4 Au 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.62500 0.62500 0.62500 1.00000
  Br2 Br 0.87500 0.37500 0.12500 1.00000
  Br3 Br 0.37500 0.12500 0.87500 1.00000
  Br4 Br 0.12500 0.87500 0.37500 1.00000
  F1 F 0.97464 0.97464 0.97464 1.00000
  F2 F 0.52536 0.02536 0.47464 1.00000
  F3 F 0.02536 0.47464 0.52536 1.00000
  F4 F 0.47464 0.52536 0.02536 1.00000
  F5 F 0.22464 0.72464 0.77536 1.00000
  F6 F 0.27536 0.27536 0.27536 1.00000
  F7 F 0.72464 0.77536 0.22464 1.00000
  F8 F 0.77536 0.22464 0.72464 1.00000
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