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KSn(Te2Pb)2

Alexandria ALEX

Alex-ID: agm004858331 · Space group: Imma (#74)

Basic Information

Formula
KSn(Te2Pb)2
Alex-ID
agm004858331
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
563.50
ų
Cell a
9.2667
Å
Cell b
9.2667
Å
Cell c
9.1239
Å
α angle
119.50
°
β angle
119.50
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn(Te2Pb)2
K
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-56.8687
eV
Raw total energy
-56.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.6799
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

K2SnTe3 SnTe TePb

Computed at

2022-07-16 17:02:12.192504

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: agm004858331).

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 agm004858331
data_agm004858331
_cell_length_a     9.26666
_cell_length_b     9.26667
_cell_length_c     9.12389
_cell_angle_alpha  119.49548
_cell_angle_beta   119.49555
_cell_angle_gamma  89.74702
_cell_volume       563.50203
_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 0.00000 0.50000 0.00001 1.00000
  K2 K 1.00000 0.50000 0.49999 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.25898 0.76850 0.01373 1.00000
  Te2 Te 0.73150 0.24103 0.48627 1.00000
  Te3 Te 0.26850 0.75896 0.51373 1.00000
  Te4 Te 0.74104 0.23150 0.98627 1.00000
  Te5 Te 0.74448 0.75541 0.99221 1.00000
  Te6 Te 0.74459 0.75552 0.50779 1.00000
  Te7 Te 0.25541 0.24449 0.49221 1.00000
  Te8 Te 0.25552 0.24459 0.00779 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
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