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Ag3Te2Au

Alexandria ALEX

Alex-ID: agm005696597 · Space group: P-1 (#2)

Basic Information

Formula
Ag3Te2Au
Alex-ID
agm005696597
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.37
ų
Cell a
5.2087
Å
Cell b
9.3570
Å
Cell c
8.3588
Å
α angle
50.60
°
β angle
91.21
°
γ angle
92.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Te2Au
Ag
6.00 · 50.0%
Te
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.0493
eV/atom
Corrected total energy
-36.8208
eV
Raw total energy
-36.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2344
eV
DOS at Fermi level
0.8849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2049_spg2

Decomposition

Ag2Te AgAu6 TeAu

Computed at

2023-08-07 05:16:33.247480

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: agm005696597).

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 agm005696597
data_agm005696597
_cell_length_a     5.20872
_cell_length_b     9.35695
_cell_length_c     8.35880
_cell_angle_alpha  50.59665
_cell_angle_beta   91.20719
_cell_angle_gamma  92.83557
_cell_volume       314.37480
_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 0.57307 0.65617 0.28016 1.00000
  Ag2 Ag 0.76617 0.03676 0.87983 1.00000
  Ag3 Ag 0.20573 0.13561 0.31864 1.00000
  Ag4 Ag 0.42693 0.34383 0.71984 1.00000
  Ag5 Ag 0.79427 0.86439 0.68136 1.00000
  Ag6 Ag 0.23383 0.96324 0.12017 1.00000
  Te1 Te 0.59084 0.27303 0.44040 1.00000
  Te2 Te 0.40916 0.72697 0.55960 1.00000
  Te3 Te 0.96330 0.31337 0.92733 1.00000
  Te4 Te 0.03670 0.68663 0.07267 1.00000
  Au1 Au 0.73315 0.99307 0.25885 1.00000
  Au2 Au 0.26685 0.00693 0.74115 1.00000
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