Navigation

HEAS Data Platform · Materials Science Database

AuSe2Br

Alexandria ALEX

Alex-ID: agm005595415 · Space group: C222_1 (#20)

Basic Information

Formula
AuSe2Br
Alex-ID
agm005595415
Elements
3
Sites
8
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
278.44
ų
Cell a
4.9134
Å
Cell b
7.7696
Å
Cell c
7.7631
Å
α angle
110.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSe2Br
Au
2.00 · 25.0%
Se
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0713
eV/atom
Corrected total energy
-24.4333
eV
Raw total energy
-24.4333
eV

Electronic Structure

Indirect band gap
0.6752
eV
Direct band gap
0.7288
eV
DOS at Fermi level
-0.1825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_826_spg20

Decomposition

AuSeBr Se

Computed at

2023-07-13 11:33:31.157729

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: agm005595415).

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 agm005595415
data_agm005595415
_cell_length_a     4.91339
_cell_length_b     7.76957
_cell_length_c     7.76312
_cell_angle_alpha  110.02684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.43619
_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 0.99998 0.29337 0.29339 1.00000
  Au2 Au 0.49998 0.70663 0.70661 1.00000
  Se1 Se 0.30356 0.22756 0.01707 1.00000
  Se2 Se 0.19655 0.98277 0.77222 1.00000
  Se3 Se 0.80356 0.77244 0.98293 1.00000
  Se4 Se 0.69655 0.01723 0.22778 1.00000
  Br1 Br 0.74990 0.38475 0.61547 1.00000
  Br2 Br 0.24990 0.61525 0.38453 1.00000
Get direct link