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Au3Se5

Alexandria ALEX

Alex-ID: agm101047650 · Space group: P1 (#1)

Basic Information

Formula
Au3Se5
Alex-ID
agm101047650
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
449.09
ų
Cell a
5.3872
Å
Cell b
5.4820
Å
Cell c
17.3053
Å
α angle
105.27
°
β angle
85.63
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3Se5
Au
6.00 · 37.5%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-53.6707
eV
Raw total energy
-53.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1179
eV
DOS at Fermi level
7.3321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1843_spg1

Decomposition

AuSe Se

Computed at

2025-04-06 15:26:02

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: agm101047650).

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 agm101047650
data_agm101047650
_cell_length_a     5.38722
_cell_length_b     5.48203
_cell_length_c     17.30532
_cell_angle_alpha  105.26862
_cell_angle_beta   85.63184
_cell_angle_gamma  114.28978
_cell_volume       449.08991
_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 0.72433 0.52325 0.60154 1.00000
  Au2 Au 0.34715 0.63330 0.07238 1.00000
  Au3 Au 0.49002 0.77962 0.45950 1.00000
  Au4 Au 0.73612 0.27029 0.91790 1.00000
  Au5 Au 0.03620 0.94610 0.99553 1.00000
  Au6 Au 0.07355 0.06912 0.46338 1.00000
  Se1 Se 0.81739 0.56920 0.06059 1.00000
  Se2 Se 0.24065 0.78136 0.59155 1.00000
  Se3 Se 0.25464 0.32245 0.93052 1.00000
  Se4 Se 0.61059 0.32626 0.45413 1.00000
  Se5 Se 0.39390 0.94488 0.20856 1.00000
  Se6 Se 0.82659 0.08208 0.26346 1.00000
  Se7 Se 0.78721 0.75090 0.33789 1.00000
  Se8 Se 0.61357 0.01133 0.77549 1.00000
  Se9 Se 0.82896 0.70445 0.75164 1.00000
  Se10 Se 0.21911 0.28540 0.61593 1.00000
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