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K2Sm4Sn2Se11

Alexandria ALEX

Alex-ID: agm009259341 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
K2Sm4Sn2Se11
Alex-ID
agm009259341
Elements
4
Sites
76
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
2,529.91
ų
Cell a
9.2325
Å
Cell b
9.2325
Å
Cell c
29.6805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sm4Sn2Se11
K
8.00 · 10.5%
Sm
16.00 · 21.1%
Sn
8.00 · 10.5%
Se
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.3344
eV/atom
Corrected total energy
-371.4175
eV
Raw total energy
-371.4175
eV

Electronic Structure

Indirect band gap
1.0669
eV
Direct band gap
1.0669
eV
DOS at Fermi level
-0.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C4D11_7_spg130

Decomposition

K(SnSe2)4 Sm10Se19 KSmSe2 SnSe

Computed at

2025-01-18 11:51:43

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: agm009259341).

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 agm009259341
data_agm009259341
_cell_length_a     9.23245
_cell_length_b     9.23245
_cell_length_c     29.68048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2529.91055
_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 0.50000 0.00000 0.63063 1.00000
  K2 K 0.50000 0.00000 0.80906 1.00000
  K3 K 0.00000 0.50000 0.69094 1.00000
  K4 K 0.50000 0.00000 0.13063 1.00000
  K5 K 0.50000 0.00000 0.30906 1.00000
  K6 K 0.00000 0.50000 0.86937 1.00000
  K7 K 0.00000 0.50000 0.19094 1.00000
  K8 K 0.00000 0.50000 0.36937 1.00000
  Sm1 Sm 0.39554 0.69866 0.44515 1.00000
  Sm2 Sm 0.10446 0.80134 0.55485 1.00000
  Sm3 Sm 0.30134 0.39554 0.55485 1.00000
  Sm4 Sm 0.19866 0.89554 0.94515 1.00000
  Sm5 Sm 0.80134 0.10446 0.94515 1.00000
  Sm6 Sm 0.10446 0.19866 0.05485 1.00000
  Sm7 Sm 0.69866 0.39554 0.05485 1.00000
  Sm8 Sm 0.19866 0.10446 0.44515 1.00000
  Sm9 Sm 0.89554 0.19866 0.55485 1.00000
  Sm10 Sm 0.39554 0.30134 0.94515 1.00000
  Sm11 Sm 0.80134 0.89554 0.44515 1.00000
  Sm12 Sm 0.30134 0.60446 0.05485 1.00000
  Sm13 Sm 0.89554 0.80134 0.05485 1.00000
  Sm14 Sm 0.60446 0.30134 0.44515 1.00000
  Sm15 Sm 0.60446 0.69866 0.94515 1.00000
  Sm16 Sm 0.69866 0.60446 0.55485 1.00000
  Sn1 Sn 0.50000 0.50000 0.69167 1.00000
  Sn2 Sn 0.00000 0.00000 0.80833 1.00000
  Sn3 Sn 0.00000 0.00000 0.19167 1.00000
  Sn4 Sn 0.50000 0.50000 0.30833 1.00000
  Sn5 Sn 0.00000 0.00000 0.69167 1.00000
  Sn6 Sn 0.50000 0.50000 0.80833 1.00000
  Sn7 Sn 0.50000 0.50000 0.19167 1.00000
  Sn8 Sn 0.00000 0.00000 0.30833 1.00000
  Se1 Se 0.69352 0.39584 0.95361 1.00000
  Se2 Se 0.80648 0.10416 0.04639 1.00000
  Se3 Se 0.69352 0.60416 0.45361 1.00000
  Se4 Se 0.67540 0.66613 0.64979 1.00000
  Se5 Se 0.10416 0.80648 0.45361 1.00000
  Se6 Se 0.60416 0.69352 0.04639 1.00000
  Se7 Se 0.67540 0.33387 0.14979 1.00000
  Se8 Se 0.30648 0.39584 0.45361 1.00000
  Se9 Se 0.35012 0.35012 0.25000 1.00000
  Se10 Se 0.30648 0.60416 0.95361 1.00000
  Se11 Se 0.39584 0.69352 0.54639 1.00000
  Se12 Se 0.89584 0.19352 0.45361 1.00000
  Se13 Se 0.14988 0.14988 0.75000 1.00000
  Se14 Se 0.35012 0.64988 0.75000 1.00000
  Se15 Se 0.33387 0.32460 0.85021 1.00000
  Se16 Se 0.16613 0.17540 0.14979 1.00000
  Se17 Se 0.50000 0.00000 0.94033 1.00000
  Se18 Se 0.89584 0.80648 0.95361 1.00000
  Se19 Se 0.85012 0.85012 0.75000 1.00000
  Se20 Se 0.66613 0.32460 0.35021 1.00000
  Se21 Se 0.33387 0.67540 0.35021 1.00000
  Se22 Se 0.83387 0.82460 0.14979 1.00000
  Se23 Se 0.80648 0.89584 0.54639 1.00000
  Se24 Se 0.50000 0.00000 0.44033 1.00000
  Se25 Se 0.17540 0.83387 0.85021 1.00000
  Se26 Se 0.32460 0.33387 0.64979 1.00000
  Se27 Se 0.00000 0.50000 0.55967 1.00000
  Se28 Se 0.17540 0.16613 0.35021 1.00000
  Se29 Se 0.82460 0.16613 0.85021 1.00000
  Se30 Se 0.83387 0.17540 0.64979 1.00000
  Se31 Se 0.85012 0.14988 0.25000 1.00000
  Se32 Se 0.10416 0.19352 0.95361 1.00000
  Se33 Se 0.14988 0.85012 0.25000 1.00000
  Se34 Se 0.39584 0.30648 0.04639 1.00000
  Se35 Se 0.82460 0.83387 0.35021 1.00000
  Se36 Se 0.00000 0.50000 0.05967 1.00000
  Se37 Se 0.32460 0.66613 0.14979 1.00000
  Se38 Se 0.19352 0.89584 0.04639 1.00000
  Se39 Se 0.16613 0.82460 0.64979 1.00000
  Se40 Se 0.60416 0.30648 0.54639 1.00000
  Se41 Se 0.64988 0.64988 0.25000 1.00000
  Se42 Se 0.66613 0.67540 0.85021 1.00000
  Se43 Se 0.64988 0.35012 0.75000 1.00000
  Se44 Se 0.19352 0.10416 0.54639 1.00000
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