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Ag(Te3Au)2

Alexandria ALEX

Alex-ID: agm003500366 · Space group: C2/c (#15)

Basic Information

Formula
Ag(Te3Au)2
Alex-ID
agm003500366
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
549.34
ų
Cell a
8.3027
Å
Cell b
8.8254
Å
Cell c
8.8254
Å
α angle
66.25
°
β angle
71.83
°
γ angle
71.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Te3Au)2
Ag
2.00 · 11.1%
Te
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-56.1974
eV
Raw total energy
-56.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_685_spg15

Decomposition

Te2Au AgTe4Au

Computed at

2022-02-23 10:18:12.021803

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: agm003500366).

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 agm003500366
data_agm003500366
_cell_length_a     8.30267
_cell_length_b     8.82542
_cell_length_c     8.82542
_cell_angle_alpha  66.24929
_cell_angle_beta   71.82907
_cell_angle_gamma  71.82907
_cell_volume       549.34213
_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 0.25000 0.85984 0.14016 1.00000
  Ag2 Ag 0.75000 0.14016 0.85984 1.00000
  Te1 Te 0.52251 0.67717 0.53424 1.00000
  Te2 Te 0.97749 0.46576 0.32283 1.00000
  Te3 Te 0.47749 0.32283 0.46576 1.00000
  Te4 Te 0.02251 0.53424 0.67717 1.00000
  Te5 Te 0.92870 0.95588 0.40333 1.00000
  Te6 Te 0.57130 0.59667 0.04412 1.00000
  Te7 Te 0.07130 0.04412 0.59667 1.00000
  Te8 Te 0.42870 0.40333 0.95588 1.00000
  Te9 Te 0.00446 0.76970 0.04992 1.00000
  Te10 Te 0.49554 0.95008 0.23030 1.00000
  Te11 Te 0.99554 0.23030 0.95008 1.00000
  Te12 Te 0.50446 0.04992 0.76970 1.00000
  Au1 Au 0.21171 0.69935 0.76652 1.00000
  Au2 Au 0.28829 0.23348 0.30065 1.00000
  Au3 Au 0.78829 0.30065 0.23348 1.00000
  Au4 Au 0.71171 0.76652 0.69935 1.00000
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