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Ag2Te4Pb3

Alexandria ALEX

Alex-ID: agm005652425 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Te4Pb3
Alex-ID
agm005652425
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.13
ų
Cell a
4.4319
Å
Cell b
9.3672
Å
Cell c
8.3083
Å
α angle
123.40
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Te4Pb3
Ag
2.00 · 22.2%
Te
4.00 · 44.4%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2333
eV/atom
Corrected total energy
-31.4938
eV
Raw total energy
-31.4938
eV

Electronic Structure

Indirect band gap
0.2607
eV
Direct band gap
0.6744
eV
DOS at Fermi level
0.2781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

TePb Ag2Te

Computed at

2023-06-26 16:19:06.693420

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: agm005652425).

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 agm005652425
data_agm005652425
_cell_length_a     4.43191
_cell_length_b     9.36718
_cell_length_c     8.30826
_cell_angle_alpha  123.40493
_cell_angle_beta   89.99999
_cell_angle_gamma  103.68393
_cell_volume       276.13081
_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 0.69244 0.38489 0.37384 1.00000
  Ag2 Ag 0.30756 0.61511 0.62616 1.00000
  Te1 Te 0.78349 0.56699 0.81685 1.00000
  Te2 Te 0.21651 0.43301 0.18315 1.00000
  Te3 Te 0.51984 0.03969 0.30538 1.00000
  Te4 Te 0.48016 0.96031 0.69462 1.00000
  Pb1 Pb 0.87380 0.74760 0.30781 1.00000
  Pb2 Pb 0.12620 0.25240 0.69219 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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