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Te3Pb4Se

Alexandria ALEX

Alex-ID: agm014875438 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Te3Pb4Se
Alex-ID
agm014875438
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
548.31
ų
Cell a
6.5045
Å
Cell b
6.5144
Å
Cell c
12.9402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Pb4Se
Te
6.00 · 37.5%
Pb
8.00 · 50.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.4326
eV/atom
Corrected total energy
-62.4198
eV
Raw total energy
-62.4198
eV

Electronic Structure

Indirect band gap
0.9805
eV
Direct band gap
0.9805
eV
DOS at Fermi level
-0.0515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

TePb PbSe

Computed at

2024-10-28 16:54:32

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: agm014875438).

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 agm014875438
data_agm014875438
_cell_length_a     6.50448
_cell_length_b     6.51440
_cell_length_c     12.94019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.31185
_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 0.75273 0.44197 0.00000 1.00000
  Te2 Te 0.74970 0.94250 0.74992 1.00000
  Te3 Te 0.25030 0.44250 0.75008 1.00000
  Te4 Te 0.24727 0.94197 0.50000 1.00000
  Te5 Te 0.25030 0.44250 0.24992 1.00000
  Te6 Te 0.74970 0.94250 0.25008 1.00000
  Pb1 Pb 0.71921 0.93384 0.00000 1.00000
  Pb2 Pb 0.25416 0.40431 0.00000 1.00000
  Pb3 Pb 0.24771 0.93576 0.75810 1.00000
  Pb4 Pb 0.75229 0.43576 0.74190 1.00000
  Pb5 Pb 0.74584 0.90431 0.50000 1.00000
  Pb6 Pb 0.28079 0.43384 0.50000 1.00000
  Pb7 Pb 0.75229 0.43576 0.25810 1.00000
  Pb8 Pb 0.24771 0.93576 0.24190 1.00000
  Se1 Se 0.25904 0.94811 0.00000 1.00000
  Se2 Se 0.74096 0.44811 0.50000 1.00000
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