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Te2Pb2Se

Alexandria ALEX

Alex-ID: agm003017014 · Space group: P4/mbm (#127)

Basic Information

Formula
Te2Pb2Se
Alex-ID
agm003017014
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
335.67
ų
Cell a
8.5197
Å
Cell b
8.5197
Å
Cell c
4.6245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pb2Se
Pb
4.00 · 40.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3195
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-35.0732
eV
Raw total energy
-35.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_603_spg127

Decomposition

TePb Te PbSe

Computed at

2023-03-26 19:23:35.434924

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: agm003017014).

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 agm003017014
data_agm003017014
_cell_length_a     8.51973
_cell_length_b     8.51973
_cell_length_c     4.62448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.67161
_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 0.29537 0.79537 0.00000 1.00000
  Pb2 Pb 0.79537 0.70463 0.00000 1.00000
  Pb3 Pb 0.70463 0.20463 0.00000 1.00000
  Pb4 Pb 0.20463 0.29537 0.00000 1.00000
  Te1 Te 0.12229 0.62229 0.50000 1.00000
  Te2 Te 0.62229 0.87771 0.50000 1.00000
  Te3 Te 0.87771 0.37771 0.50000 1.00000
  Te4 Te 0.37771 0.12229 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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