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Ag6Te4Au

Alexandria ALEX

Alex-ID: agm006100684 · Space group: Cm (#8)

Basic Information

Formula
Ag6Te4Au
Alex-ID
agm006100684
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
277.41
ų
Cell a
7.6226
Å
Cell b
7.6998
Å
Cell c
7.0582
Å
α angle
120.68
°
β angle
120.14
°
γ angle
93.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Te4Au
Ag
6.00 · 54.5%
Te
4.00 · 36.4%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-33.1224
eV
Raw total energy
-33.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_265_spg8

Decomposition

Ag2Te TeAu

Computed at

2023-10-02 12:23:14

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: agm006100684).

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 agm006100684
data_agm006100684
_cell_length_a     7.62263
_cell_length_b     7.69981
_cell_length_c     7.05821
_cell_angle_alpha  120.67633
_cell_angle_beta   120.13799
_cell_angle_gamma  93.87651
_cell_volume       277.40788
_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 0.54730 0.76937 0.30945 1.00000
  Ag2 Ag 0.23561 0.45833 0.68707 1.00000
  Ag3 Ag 0.78275 0.53255 0.00034 1.00000
  Ag4 Ag 0.49572 0.50520 0.49721 1.00000
  Ag5 Ag 0.48819 0.26322 0.99945 1.00000
  Ag6 Ag 0.99786 0.00793 0.50351 1.00000
  Te1 Te 0.39207 0.11423 0.47120 1.00000
  Te2 Te 0.57837 0.90672 0.99987 1.00000
  Te3 Te 0.92003 0.64298 0.52937 1.00000
  Te4 Te 0.12353 0.40718 0.00062 1.00000
  Au1 Au 0.93865 0.89250 0.00193 1.00000
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