Navigation

HEAS Data Platform · Materials Science Database

Au5Se

Alexandria ALEX

Alex-ID: agm005481616 · Space group: Cm (#8)

Basic Information

Formula
Au5Se
Alex-ID
agm005481616
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.62
ų
Cell a
5.7827
Å
Cell b
5.7827
Å
Cell c
7.1417
Å
α angle
74.28
°
β angle
74.28
°
γ angle
29.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5Se
Au
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1499
eV/atom
Corrected total energy
-18.9780
eV
Raw total energy
-18.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

AuSe Au

Computed at

2023-03-21 21:50:29.719722

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: agm005481616).

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 agm005481616
data_agm005481616
_cell_length_a     5.78273
_cell_length_b     5.78273
_cell_length_c     7.14166
_cell_angle_alpha  74.28468
_cell_angle_beta   74.28468
_cell_angle_gamma  29.42195
_cell_volume       112.62188
_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 0.00656 0.00656 0.98392 1.00000
  Au2 Au 0.33585 0.33585 0.33592 1.00000
  Au3 Au 0.66524 0.66524 0.65252 1.00000
  Au4 Au 0.60383 0.60383 0.27500 1.00000
  Au5 Au 0.94161 0.94161 0.60723 1.00000
  Se1 Se 0.28024 0.28024 0.97874 1.00000
Get direct link