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K2Zn2SnTe4

Alexandria ALEX

Alex-ID: agm004563201 · Space group: C2/m (#12)

Basic Information

Formula
K2Zn2SnTe4
Alex-ID
agm004563201
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.55
ų
Cell a
4.4846
Å
Cell b
8.5413
Å
Cell c
8.7283
Å
α angle
109.34
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn2SnTe4
K
2.00 · 22.2%
Zn
2.00 · 22.2%
Sn
1.00 · 11.1%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.6290
eV/atom
Corrected total energy
-26.9912
eV
Raw total energy
-26.9912
eV

Electronic Structure

Indirect band gap
0.4826
eV
Direct band gap
0.8874
eV
DOS at Fermi level
0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2ZnTe2 ZnTe SnTe

Computed at

2022-06-19 14:45:10.205328

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: agm004563201).

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 agm004563201
data_agm004563201
_cell_length_a     4.48462
_cell_length_b     8.54127
_cell_length_c     8.72827
_cell_angle_alpha  109.33847
_cell_angle_beta   104.88631
_cell_angle_gamma  90.00000
_cell_volume       303.54960
_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 0.12680 0.54908 0.25360 1.00000
  K2 K 0.87320 0.45092 0.74640 1.00000
  Zn1 Zn 0.67159 0.97706 0.34319 1.00000
  Zn2 Zn 0.32841 0.02294 0.65681 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.20522 0.17666 0.41044 1.00000
  Te2 Te 0.79478 0.82334 0.58956 1.00000
  Te3 Te 0.52094 0.74942 0.04188 1.00000
  Te4 Te 0.47906 0.25058 0.95812 1.00000
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