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As12Au4Br

Alexandria ALEX

Alex-ID: agm099450421 · Space group: P1 (#1)

Basic Information

Formula
As12Au4Br
Alex-ID
agm099450421
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
427.56
ų
Cell a
5.4875
Å
Cell b
8.2657
Å
Cell c
9.8693
Å
α angle
95.16
°
β angle
73.57
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As12Au4Br
As
12.00 · 70.6%
Au
4.00 · 23.5%
Br
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.0714
eV/atom
Corrected total energy
-69.3623
eV
Raw total energy
-69.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1413_spg1

Decomposition

As2Au As AsBr3

Computed at

2025-04-13 05:23:38

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: agm099450421).

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 agm099450421
data_agm099450421
_cell_length_a     5.48747
_cell_length_b     8.26574
_cell_length_c     9.86930
_cell_angle_alpha  95.16252
_cell_angle_beta   73.57090
_cell_angle_gamma  90.46665
_cell_volume       427.56285
_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
  As1 As 0.51462 0.22871 0.64262 1.00000
  As2 As 0.52141 0.91601 0.31023 1.00000
  As3 As 0.77381 0.40796 0.76587 1.00000
  As4 As 0.70633 0.35342 0.24304 1.00000
  As5 As 0.71212 0.75065 0.07978 1.00000
  As6 As 0.10879 0.76075 0.36009 1.00000
  As7 As 0.42927 0.13324 0.16947 1.00000
  As8 As 0.49334 0.46438 0.49617 1.00000
  As9 As 0.82527 0.81442 0.68361 1.00000
  As10 As 0.15788 0.73219 0.10150 1.00000
  As11 As 0.07509 0.23080 0.83017 1.00000
  As12 As 0.01634 0.24264 0.35481 1.00000
  Au1 Au 0.84902 0.98114 0.92543 1.00000
  Au2 Au 0.81521 0.99801 0.48786 1.00000
  Au3 Au 0.13266 0.44339 0.01266 1.00000
  Au4 Au 0.99875 0.52020 0.52533 1.00000
  Br1 Br 0.37008 0.77210 0.76135 1.00000
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