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K2SnBiSe5

Alexandria ALEX

Alex-ID: agm005155200 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2SnBiSe5
Alex-ID
agm005155200
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
597.43
ų
Cell a
4.0161
Å
Cell b
10.6649
Å
Cell c
14.2023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnBiSe5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
Bi
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.6261
eV/atom
Corrected total energy
-66.3528
eV
Raw total energy
-66.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2948
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

K2Sn2Se5 KBiSe2 Se

Computed at

2023-01-08 09:44:27.353030

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: agm005155200).

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 agm005155200
data_agm005155200
_cell_length_a     4.01615
_cell_length_b     10.66494
_cell_length_c     14.20231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.85285
_cell_volume       597.43273
_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 0.87455 0.74909 0.81003 1.00000
  K2 K 0.11572 0.23144 0.67513 1.00000
  K3 K 0.12545 0.25091 0.31003 1.00000
  K4 K 0.88428 0.76856 0.17513 1.00000
  Sn1 Sn 0.56333 0.12666 0.92816 1.00000
  Sn2 Sn 0.43667 0.87334 0.42816 1.00000
  Bi1 Bi 0.77893 0.55786 0.53694 1.00000
  Bi2 Bi 0.22107 0.44214 0.03694 1.00000
  Se1 Se 0.34554 0.69108 0.99459 1.00000
  Se2 Se 0.68233 0.36466 0.88195 1.00000
  Se3 Se 0.50259 0.00518 0.77669 1.00000
  Se4 Se 0.27656 0.55312 0.67713 1.00000
  Se5 Se 0.95739 0.91479 0.54335 1.00000
  Se6 Se 0.65446 0.30892 0.49459 1.00000
  Se7 Se 0.31767 0.63534 0.38195 1.00000
  Se8 Se 0.49741 0.99482 0.27669 1.00000
  Se9 Se 0.72344 0.44688 0.17713 1.00000
  Se10 Se 0.04261 0.08521 0.04335 1.00000
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