Navigation

HEAS Data Platform · Materials Science Database

AuSe2

Alexandria ALEX

Alex-ID: agm002185065 · Space group: Pbca (#61)

Basic Information

Formula
AuSe2
Alex-ID
agm002185065
Elements
2
Sites
12
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
311.08
ų
Cell a
5.9975
Å
Cell b
6.5841
Å
Cell c
7.8779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSe2
Au
4.00 · 33.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-40.7359
eV
Raw total energy
-40.7359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
10.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

AuSe Se

Computed at

2018-06-17 12:13:09

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: agm002185065).

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 agm002185065
data_agm002185065
_cell_length_a     5.99753
_cell_length_b     6.58407
_cell_length_c     7.87787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.08210
_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 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.60981 0.11107 0.08427 1.00000
  Se2 Se 0.10981 0.38893 0.91573 1.00000
  Se3 Se 0.39019 0.61107 0.41573 1.00000
  Se4 Se 0.89019 0.88893 0.58427 1.00000
  Se5 Se 0.10981 0.11107 0.41573 1.00000
  Se6 Se 0.60981 0.38893 0.58427 1.00000
  Se7 Se 0.89019 0.61107 0.08427 1.00000
  Se8 Se 0.39019 0.88893 0.91573 1.00000
Get direct link