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K2Sm(ZnSn)2

Alexandria ALEX

Alex-ID: agm024473667 · Space group: R-3m (#166)

Basic Information

Formula
K2Sm(ZnSn)2
Alex-ID
agm024473667
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.36
ų
Cell a
4.6545
Å
Cell b
4.6545
Å
Cell c
13.1721
Å
α angle
80.16
°
β angle
99.84
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sm(ZnSn)2
K
2.00 · 28.6%
Sm
1.00 · 14.3%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-19.9048
eV
Raw total energy
-19.9048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2269
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

K2ZnSn SmZnSn

Computed at

2025-06-17 09:16:10

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: agm024473667).

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 agm024473667
data_agm024473667
_cell_length_a     4.65451
_cell_length_b     4.65451
_cell_length_c     13.17205
_cell_angle_alpha  80.16337
_cell_angle_beta   99.83663
_cell_angle_gamma  119.96667
_cell_volume       242.35702
_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 0.11129 0.88871 0.84187 1.00000
  K2 K 0.88871 0.11129 0.15813 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.62721 0.37279 0.37801 1.00000
  Zn2 Zn 0.37279 0.62721 0.62199 1.00000
  Sn1 Sn 0.71747 0.28253 0.65652 1.00000
  Sn2 Sn 0.28253 0.71747 0.34348 1.00000
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