Navigation

HEAS Data Platform · Materials Science Database

K6Zn4Sn5Se17

Alexandria ALEX

Alex-ID: agm008819858 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K6Zn4Sn5Se17
Alex-ID
agm008819858
Elements
4
Sites
32
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,099.73
ų
Cell a
11.5525
Å
Cell b
11.5525
Å
Cell c
11.5357
Å
α angle
79.09
°
β angle
100.91
°
γ angle
52.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Zn4Sn5Se17
K
6.00 · 18.8%
Zn
4.00 · 12.5%
Sn
5.00 · 15.6%
Se
17.00 · 53.1%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7587
eV/atom
Corrected total energy
-115.3596
eV
Raw total energy
-115.3596
eV

Electronic Structure

Indirect band gap
0.9885
eV
Direct band gap
1.0169
eV
DOS at Fermi level
-0.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C6D17_1_spg5

Decomposition

K6Zn4Sn5Se17

Computed at

2025-01-04 11:52:25

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: agm008819858).

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 agm008819858
data_agm008819858
_cell_length_a     11.55254
_cell_length_b     11.55254
_cell_length_c     11.53575
_cell_angle_alpha  79.08695
_cell_angle_beta   100.91305
_cell_angle_gamma  52.28421
_cell_volume       1099.72678
_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 0.75328 0.75328 0.50000 1.00000
  K2 K 0.38926 0.38926 0.00000 1.00000
  K3 K 0.98338 0.48052 0.02390 1.00000
  K4 K 0.48052 0.98338 0.97610 1.00000
  K5 K 0.01555 0.01555 0.50000 1.00000
  K6 K 0.48834 0.48834 0.50000 1.00000
  Zn1 Zn 0.38810 0.97658 0.63507 1.00000
  Zn2 Zn 0.39240 0.25052 0.36373 1.00000
  Zn3 Zn 0.97658 0.38810 0.36493 1.00000
  Zn4 Zn 0.25052 0.39240 0.63627 1.00000
  Sn1 Sn 0.00344 0.00344 0.00000 1.00000
  Sn2 Sn 0.70033 0.02608 0.72637 1.00000
  Sn3 Sn 0.25259 0.02779 0.27444 1.00000
  Sn4 Sn 0.02779 0.25259 0.72556 1.00000
  Sn5 Sn 0.02608 0.70033 0.27363 1.00000
  Se1 Se 0.66756 0.82635 0.77993 1.00000
  Se2 Se 0.39541 0.11917 0.21392 1.00000
  Se3 Se 0.67340 0.10792 0.49469 1.00000
  Se4 Se 0.40849 0.82250 0.50368 1.00000
  Se5 Se 0.82250 0.40849 0.49632 1.00000
  Se6 Se 0.10792 0.67340 0.50531 1.00000
  Se7 Se 0.11917 0.39541 0.78608 1.00000
  Se8 Se 0.82635 0.66756 0.22007 1.00000
  Se9 Se 0.00481 0.85789 0.85449 1.00000
  Se10 Se 0.29376 0.85650 0.13900 1.00000
  Se11 Se 0.85650 0.29376 0.86100 1.00000
  Se12 Se 0.85789 0.00481 0.14551 1.00000
  Se13 Se 0.52150 0.27015 0.77686 1.00000
  Se14 Se 0.96095 0.25336 0.22648 1.00000
  Se15 Se 0.25336 0.96095 0.77352 1.00000
  Se16 Se 0.27015 0.52150 0.22314 1.00000
  Se17 Se 0.25186 0.25186 0.50000 1.00000
Get direct link