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CuAg3Te2

Alexandria ALEX

Alex-ID: agm005692843 · Space group: P-1 (#2)

Basic Information

Formula
CuAg3Te2
Alex-ID
agm005692843
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.34
ų
Cell a
4.4445
Å
Cell b
9.2099
Å
Cell c
9.3381
Å
α angle
54.58
°
β angle
77.25
°
γ angle
75.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg3Te2
Cu
2.00 · 16.7%
Ag
6.00 · 50.0%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-37.7933
eV
Raw total energy
-37.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
1.6144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2364_spg2

Decomposition

Ag2Te Cu CuTe

Computed at

2023-08-17 18:16:50.739906

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: agm005692843).

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 agm005692843
data_agm005692843
_cell_length_a     4.44447
_cell_length_b     9.20995
_cell_length_c     9.33813
_cell_angle_alpha  54.58350
_cell_angle_beta   77.24752
_cell_angle_gamma  75.63657
_cell_volume       300.33647
_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
  Cu1 Cu 0.46738 0.16813 0.95356 1.00000
  Cu2 Cu 0.53262 0.83187 0.04644 1.00000
  Ag1 Ag 0.06884 0.11157 0.81271 1.00000
  Ag2 Ag 0.93116 0.88843 0.18729 1.00000
  Ag3 Ag 0.63858 0.45854 0.22593 1.00000
  Ag4 Ag 0.36142 0.54146 0.77407 1.00000
  Ag5 Ag 0.77606 0.05781 0.37687 1.00000
  Ag6 Ag 0.22394 0.94219 0.62313 1.00000
  Te1 Te 0.87319 0.31135 0.98786 1.00000
  Te2 Te 0.12681 0.68865 0.01214 1.00000
  Te3 Te 0.62137 0.20118 0.58587 1.00000
  Te4 Te 0.37863 0.79882 0.41413 1.00000
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