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Te3Pb4Se

Alexandria ALEX

Alex-ID: agm006013545 · Space group: P4/mmm (#123)

Basic Information

Formula
Te3Pb4Se
Alex-ID
agm006013545
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.73
ų
Cell a
4.5833
Å
Cell b
4.5833
Å
Cell c
12.9357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Pb4Se
Pb
4.00 · 50.0%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.4299
eV/atom
Corrected total energy
-31.1878
eV
Raw total energy
-31.1878
eV

Electronic Structure

Indirect band gap
0.6690
eV
Direct band gap
0.6819
eV
DOS at Fermi level
-0.0415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_84_spg123

Decomposition

TePb PbSe

Computed at

2023-10-05 14:18:53.021230

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: agm006013545).

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 agm006013545
data_agm006013545
_cell_length_a     4.58326
_cell_length_b     4.58326
_cell_length_c     12.93568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.73020
_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
  Pb1 Pb 0.00000 0.00000 0.24163 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.75837 1.00000
  Pb4 Pb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.75081 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.24919 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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