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Au3Se

Alexandria ALEX

Alex-ID: agm005493230 · Space group: I4/mmm (#139)

Basic Information

Formula
Au3Se
Alex-ID
agm005493230
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.95
ų
Cell a
9.6128
Å
Cell b
9.6128
Å
Cell c
9.6128
Å
α angle
155.38
°
β angle
155.38
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3Se
Au
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.2067
eV/atom
Corrected total energy
-24.9917
eV
Raw total energy
-24.9916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

AuSe Au

Computed at

2023-03-19 04:28:44.457845

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: agm005493230).

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 agm005493230
data_agm005493230
_cell_length_a     9.61279
_cell_length_b     9.61279
_cell_length_c     9.61279
_cell_angle_alpha  155.38306
_cell_angle_beta   155.38306
_cell_angle_gamma  35.09239
_cell_volume       153.95321
_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 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.75000 0.25000 0.50000 1.00000
  Au4 Au 0.25000 0.75000 0.50000 1.00000
  Au5 Au 0.88757 0.88757 0.00000 1.00000
  Au6 Au 0.11243 0.11243 0.00000 1.00000
  Se1 Se 0.64069 0.64069 0.00000 1.00000
  Se2 Se 0.35931 0.35931 0.00000 1.00000
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