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Ag4Au12Se

Alexandria ALEX

Alex-ID: agm099489459 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ag4Au12Se
Alex-ID
agm099489459
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
332.10
ų
Cell a
8.4067
Å
Cell b
8.4067
Å
Cell c
4.6991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Au12Se
Ag
4.00 · 23.5%
Au
12.00 · 70.6%
Se
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
0.1565
eV/atom
Corrected total energy
-51.5633
eV
Raw total energy
-51.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
6.5716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Ag2Se AgAu6

Computed at

2025-04-21 07:25:03

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: agm099489459).

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 agm099489459
data_agm099489459
_cell_length_a     8.40671
_cell_length_b     8.40671
_cell_length_c     4.69910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.09789
_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
  Ag1 Ag 0.24340 0.24340 0.00000 1.00000
  Ag2 Ag 0.75660 0.24340 0.00000 1.00000
  Ag3 Ag 0.24340 0.75660 0.00000 1.00000
  Ag4 Ag 0.75660 0.75660 0.00000 1.00000
  Au1 Au 0.50000 0.18822 0.50000 1.00000
  Au2 Au 0.00000 0.23065 0.50000 1.00000
  Au3 Au 0.50000 0.81178 0.50000 1.00000
  Au4 Au 0.00000 0.76935 0.50000 1.00000
  Au5 Au 0.18822 0.50000 0.50000 1.00000
  Au6 Au 0.81178 0.50000 0.50000 1.00000
  Au7 Au 0.23065 0.00000 0.50000 1.00000
  Au8 Au 0.76935 0.00000 0.50000 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.00000 0.50000 0.00000 1.00000
  Au11 Au 0.50000 0.00000 0.00000 1.00000
  Au12 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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