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TePb6Se5

Alexandria ALEX

Alex-ID: agm035838080 · Space group: C2/m (#12)

Basic Information

Formula
TePb6Se5
Alex-ID
agm035838080
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.37
ų
Cell a
9.9114
Å
Cell b
9.9114
Å
Cell c
8.8639
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePb6Se5
Te
1.00 · 8.3%
Pb
6.00 · 50.0%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.5297
eV/atom
Corrected total energy
-49.2012
eV
Raw total energy
-49.2012
eV

Electronic Structure

Indirect band gap
0.4168
eV
Direct band gap
0.4229
eV
DOS at Fermi level
0.0554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TePb PbSe

Computed at

2024-11-01 06:11:02.403468

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: agm035838080).

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 agm035838080
data_agm035838080
_cell_length_a     9.91143
_cell_length_b     9.91143
_cell_length_c     8.86392
_cell_angle_alpha  77.04156
_cell_angle_beta   77.04156
_cell_angle_gamma  25.84181
_cell_volume       369.37158
_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 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.67121 0.67121 0.91330 1.00000
  Pb2 Pb 0.33233 0.33233 0.58360 1.00000
  Pb3 Pb 0.32879 0.32879 0.08670 1.00000
  Pb4 Pb 0.99978 0.99978 0.26207 1.00000
  Pb5 Pb 0.00022 0.00022 0.73793 1.00000
  Pb6 Pb 0.66767 0.66767 0.41640 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.16472 0.16472 0.16849 1.00000
  Se3 Se 0.83528 0.83528 0.83151 1.00000
  Se4 Se 0.16815 0.16815 0.66633 1.00000
  Se5 Se 0.83185 0.83185 0.33367 1.00000
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