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Ag5(Te2Au)2

Alexandria ALEX

Alex-ID: agm005674233 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(Te2Au)2
Alex-ID
agm005674233
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.68
ų
Cell a
4.4058
Å
Cell b
9.1340
Å
Cell c
8.5667
Å
α angle
114.97
°
β angle
104.91
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(Te2Au)2
Ag
5.00 · 45.5%
Te
4.00 · 36.4%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.0205
eV/atom
Corrected total energy
-33.6033
eV
Raw total energy
-33.6033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_659_spg12

Decomposition

Ag2Te AgAu6 TeAu

Computed at

2023-06-24 06:45:53.256660

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: agm005674233).

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 agm005674233
data_agm005674233
_cell_length_a     4.40580
_cell_length_b     9.13404
_cell_length_c     8.56667
_cell_angle_alpha  114.97371
_cell_angle_beta   104.91079
_cell_angle_gamma  89.97341
_cell_volume       299.67849
_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 0.81049 0.07123 0.62098 1.00000
  Ag2 Ag 0.18951 0.92877 0.37902 1.00000
  Ag3 Ag 0.89653 0.42380 0.79297 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.10347 0.57620 0.20703 1.00000
  Te1 Te 0.27192 0.27056 0.54308 1.00000
  Te2 Te 0.03665 0.24048 0.07350 1.00000
  Te3 Te 0.72808 0.72944 0.45692 1.00000
  Te4 Te 0.96335 0.75952 0.92650 1.00000
  Au1 Au 0.43150 0.24041 0.86328 1.00000
  Au2 Au 0.56850 0.75959 0.13672 1.00000
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