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AgTeAu

Alexandria ALEX

Alex-ID: agm005642862 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AgTeAu
Alex-ID
agm005642862
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.81
ų
Cell a
5.8201
Å
Cell b
5.8553
Å
Cell c
5.5249
Å
α angle
119.59
°
β angle
118.10
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgTeAu
Ag
2.00 · 33.3%
Te
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.0752
eV/atom
Corrected total energy
-18.0893
eV
Raw total energy
-18.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
1.1227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2387_spg8

Decomposition

Ag2Te AgAu6 TeAu

Computed at

2023-06-16 20:04:07.135816

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: agm005642862).

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 agm005642862
data_agm005642862
_cell_length_a     5.82008
_cell_length_b     5.85526
_cell_length_c     5.52492
_cell_angle_alpha  119.59043
_cell_angle_beta   118.10411
_cell_angle_gamma  72.38130
_cell_volume       143.81491
_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 0.91768 0.35796 0.56812 1.00000
  Ag2 Ag 0.32718 0.72427 0.94418 1.00000
  Te1 Te 0.36453 0.29292 0.09255 1.00000
  Te2 Te 0.88033 0.78931 0.41976 1.00000
  Au1 Au 0.80840 0.24028 0.94994 1.00000
  Au2 Au 0.43645 0.84196 0.56236 1.00000
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