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K2Te2Pb2Se

Alexandria ALEX

Alex-ID: agm004541908 · Space group: C2/m (#12)

Basic Information

Formula
K2Te2Pb2Se
Alex-ID
agm004541908
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.66
ų
Cell a
4.7817
Å
Cell b
8.4279
Å
Cell c
8.4895
Å
α angle
63.58
°
β angle
89.99
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Te2Pb2Se
K
2.00 · 28.6%
Te
2.00 · 28.6%
Pb
2.00 · 28.6%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.6774
eV/atom
Corrected total energy
-24.1369
eV
Raw total energy
-24.1369
eV

Electronic Structure

Indirect band gap
0.8979
eV
Direct band gap
1.2383
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

K6Te4Pb TePb PbSe

Computed at

2022-06-22 04:44:15.673917

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: agm004541908).

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 agm004541908
data_agm004541908
_cell_length_a     4.78172
_cell_length_b     8.42794
_cell_length_c     8.48951
_cell_angle_alpha  63.58406
_cell_angle_beta   89.99156
_cell_angle_gamma  73.53506
_cell_volume       290.66448
_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
  K1 K 0.53163 0.93675 0.76232 1.00000
  K2 K 0.46837 0.06325 0.23768 1.00000
  Te1 Te 0.84627 0.30761 0.39905 1.00000
  Te2 Te 0.15373 0.69239 0.60095 1.00000
  Pb1 Pb 0.80460 0.39055 0.71863 1.00000
  Pb2 Pb 0.19540 0.60945 0.28137 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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