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Ag3Te8Pt3

Alexandria ALEX

Alex-ID: agm005696427 · Space group: R-3m (#166)

Basic Information

Formula
Ag3Te8Pt3
Alex-ID
agm005696427
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
394.94
ų
Cell a
8.2306
Å
Cell b
8.2306
Å
Cell c
8.2306
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Te8Pt3
Ag
3.00 · 21.4%
Te
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-54.5846
eV
Raw total energy
-54.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Ag2Te Te2Pt Te

Computed at

2023-06-29 09:21:09.033020

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: agm005696427).

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 agm005696427
data_agm005696427
_cell_length_a     8.23056
_cell_length_b     8.23056
_cell_length_c     8.23056
_cell_angle_alpha  60.07731
_cell_angle_beta   60.07733
_cell_angle_gamma  60.07732
_cell_volume       394.94148
_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 0.37913 0.37913 0.37913 1.00000
  Ag2 Ag 0.62087 0.62087 0.62087 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.76498 0.76498 0.76498 1.00000
  Te2 Te 0.20879 0.75656 0.75656 1.00000
  Te3 Te 0.75656 0.20879 0.75656 1.00000
  Te4 Te 0.75656 0.75656 0.20879 1.00000
  Te5 Te 0.23502 0.23502 0.23502 1.00000
  Te6 Te 0.79121 0.24344 0.24344 1.00000
  Te7 Te 0.24344 0.79121 0.24344 1.00000
  Te8 Te 0.24344 0.24344 0.79121 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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