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AuSe5

Alexandria ALEX

Alex-ID: agm005466071 · Space group: P6/mmm (#191)

Basic Information

Formula
AuSe5
Alex-ID
agm005466071
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
169.08
ų
Cell a
5.0999
Å
Cell b
5.0999
Å
Cell c
7.5065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSe5
Au
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6387
eV/atom
Formation energy
0.6062
eV/atom
Corrected total energy
-17.0933
eV
Raw total energy
-17.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.4471
Total magnetisation
-1.9757
μB

Additional Information

Prototype ID

AB5_224_spg191

Decomposition

AuSe Se

Computed at

2023-03-21 21:35:47.934202

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: agm005466071).

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 agm005466071
data_agm005466071
_cell_length_a     5.09993
_cell_length_b     5.09993
_cell_length_c     7.50651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.08216
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
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