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Te2Pb

Alexandria ALEX

Alex-ID: agm005541574 · Space group: I4/mmm (#139)

Basic Information

Formula
Te2Pb
Alex-ID
agm005541574
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.89
ų
Cell a
4.4306
Å
Cell b
4.4306
Å
Cell c
10.8489
Å
α angle
101.78
°
β angle
101.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pb
Te
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.1610
eV/atom
Corrected total energy
-20.9495
eV
Raw total energy
-20.9495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
5.1799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_150_spg139

Decomposition

TePb Te

Computed at

2023-05-28 14:42:11.493609

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: agm005541574).

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 agm005541574
data_agm005541574
_cell_length_a     4.43055
_cell_length_b     4.43055
_cell_length_c     10.84894
_cell_angle_alpha  101.78234
_cell_angle_beta   101.78217
_cell_angle_gamma  90.00000
_cell_volume       203.88974
_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
  Te1 Te 0.69238 0.69238 0.38476 1.00000
  Te2 Te 0.30762 0.30762 0.61524 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.15670 0.15670 0.31341 1.00000
  Pb2 Pb 0.84330 0.84330 0.68659 1.00000
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