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AuSe3

Alexandria ALEX

Alex-ID: agm005497547 · Space group: I4/mmm (#139)

Basic Information

Formula
AuSe3
Alex-ID
agm005497547
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.81
ų
Cell a
17.4591
Å
Cell b
17.4591
Å
Cell c
17.4591
Å
α angle
167.93
°
β angle
167.93
°
γ angle
17.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSe3
Au
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2466
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-25.9153
eV
Raw total energy
-25.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.5470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

AuSe Se

Computed at

2023-03-20 11:03:16.969404

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: agm005497547).

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 agm005497547
data_agm005497547
_cell_length_a     17.45910
_cell_length_b     17.45910
_cell_length_c     17.45910
_cell_angle_alpha  167.92672
_cell_angle_beta   167.92672
_cell_angle_gamma  17.10608
_cell_volume       232.81243
_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 0.36823 0.36823 0.00000 1.00000
  Au2 Au 0.63177 0.63177 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.25000 0.75000 0.50000 1.00000
  Se4 Se 0.75000 0.25000 0.50000 1.00000
  Se5 Se 0.11877 0.11877 0.00000 1.00000
  Se6 Se 0.88123 0.88123 0.00000 1.00000
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