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KZnSn3

Alexandria ALEX

Alex-ID: agm005807221 · Space group: Imm2 (#44)

Basic Information

Formula
KZnSn3
Alex-ID
agm005807221
Elements
3
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
145.58
ų
Cell a
4.7967
Å
Cell b
5.2239
Å
Cell c
6.8051
Å
α angle
67.45
°
β angle
69.38
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnSn3
K
1.00 · 20.0%
Zn
1.00 · 20.0%
Sn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.1404
eV/atom
Corrected total energy
-15.0909
eV
Raw total energy
-15.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

K4Sn9 KZn13 K4Zn2Sn21

Computed at

2023-07-07 19:02:27.710322

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: agm005807221).

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 agm005807221
data_agm005807221
_cell_length_a     4.79669
_cell_length_b     5.22387
_cell_length_c     6.80506
_cell_angle_alpha  67.45195
_cell_angle_beta   69.37670
_cell_angle_gamma  89.98887
_cell_volume       145.58484
_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 0.39815 0.20178 0.90863 1.00000
  Zn1 Zn 0.02881 0.83216 0.64817 1.00000
  Sn1 Sn 0.65151 0.95506 0.40231 1.00000
  Sn2 Sn 0.13561 0.43922 0.43417 1.00000
  Sn3 Sn 0.79369 0.59696 0.11785 1.00000
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