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TePb2

Alexandria ALEX

Alex-ID: agm005477515 · Space group: C2/m (#12)

Basic Information

Formula
TePb2
Alex-ID
agm005477515
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.18
ų
Cell a
6.4309
Å
Cell b
6.4309
Å
Cell c
9.0470
Å
α angle
61.94
°
β angle
61.94
°
γ angle
37.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePb2
Te
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-0.1078
eV/atom
Corrected total energy
-21.7636
eV
Raw total energy
-21.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
3.2558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1540_spg2

Decomposition

TePb Pb

Computed at

2023-03-22 01:10:30.222804

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: agm005477515).

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 agm005477515
data_agm005477515
_cell_length_a     6.43085
_cell_length_b     6.43085
_cell_length_c     9.04701
_cell_angle_alpha  61.93783
_cell_angle_beta   61.93783
_cell_angle_gamma  37.38598
_cell_volume       197.17996
_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 0.82323 0.82323 0.14266 1.00000
  Te2 Te 0.17677 0.17677 0.85734 1.00000
  Pb1 Pb 0.44320 0.44320 0.82090 1.00000
  Pb2 Pb 0.15283 0.15283 0.45721 1.00000
  Pb3 Pb 0.84717 0.84717 0.54279 1.00000
  Pb4 Pb 0.55680 0.55680 0.17910 1.00000
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