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Au3Se2

Alexandria ALEX

Alex-ID: agm005506844 · Space group: Fdd2 (#43)

Basic Information

Formula
Au3Se2
Alex-ID
agm005506844
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
238.07
ų
Cell a
9.9945
Å
Cell b
8.6363
Å
Cell c
6.1954
Å
α angle
82.98
°
β angle
59.05
°
γ angle
37.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3Se2
Au
6.00 · 60.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-32.2387
eV
Raw total energy
-32.2387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
4.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_937_spg43

Decomposition

AuSe Au

Computed at

2023-03-20 13:19:12.846408

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: agm005506844).

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 agm005506844
data_agm005506844
_cell_length_a     9.99452
_cell_length_b     8.63629
_cell_length_c     6.19544
_cell_angle_alpha  82.97998
_cell_angle_beta   59.05094
_cell_angle_gamma  37.96909
_cell_volume       238.07377
_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 0.72858 0.58630 0.19824 1.00000
  Au2 Au 0.48688 0.19824 0.58630 1.00000
  Au3 Au 0.05176 0.76312 0.52142 1.00000
  Au4 Au 0.66370 0.52142 0.76312 1.00000
  Au5 Au 0.07219 0.42781 0.42781 1.00000
  Au6 Au 0.82219 0.17781 0.17781 1.00000
  Se1 Se 0.59487 0.28579 0.00186 1.00000
  Se2 Se 0.11749 0.00186 0.28579 1.00000
  Se3 Se 0.24814 0.13251 0.65513 1.00000
  Se4 Se 0.96421 0.65513 0.13251 1.00000
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