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Ag4AuSe2

Alexandria ALEX

Alex-ID: agm005994477 · Space group: Cc (#9)

Basic Information

Formula
Ag4AuSe2
Alex-ID
agm005994477
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
289.98
ų
Cell a
7.2144
Å
Cell b
6.8617
Å
Cell c
7.4294
Å
α angle
110.01
°
β angle
111.83
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4AuSe2
Ag
8.00 · 57.1%
Au
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-43.0460
eV
Raw total energy
-43.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2828_spg1

Decomposition

Ag2Se AgAu6 AuSe

Computed at

2023-10-15 20:56:24

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: agm005994477).

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 agm005994477
data_agm005994477
_cell_length_a     7.21442
_cell_length_b     6.86172
_cell_length_c     7.42943
_cell_angle_alpha  110.01056
_cell_angle_beta   111.83340
_cell_angle_gamma  104.22400
_cell_volume       289.98145
_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 0.11191 0.73555 0.79104 1.00000
  Ag2 Ag 0.83883 0.59156 0.99043 1.00000
  Ag3 Ag 0.01252 0.36486 0.38162 1.00000
  Ag4 Ag 0.59857 0.85162 0.50994 1.00000
  Ag5 Ag 0.23046 0.04061 0.37736 1.00000
  Ag6 Ag 0.60303 0.91286 0.12284 1.00000
  Ag7 Ag 0.07065 0.19535 0.70870 1.00000
  Ag8 Ag 0.38019 0.23220 0.11722 1.00000
  Au1 Au 0.70123 0.29209 0.52427 1.00000
  Au2 Au 0.92678 0.01688 0.97529 1.00000
  Se1 Se 0.26044 0.58838 0.07766 1.00000
  Se2 Se 0.61182 0.15385 0.89159 1.00000
  Se3 Se 0.93328 0.76162 0.42304 1.00000
  Se4 Se 0.47029 0.51258 0.60900 1.00000
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