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K3Se7I2

Alexandria ALEX

Alex-ID: agm101782000 · Space group: P1 (#1)

Basic Information

Formula
K3Se7I2
Alex-ID
agm101782000
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
463.80
ų
Cell a
6.0766
Å
Cell b
8.4761
Å
Cell c
12.2615
Å
α angle
87.77
°
β angle
118.28
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Se7I2
K
3.00 · 25.0%
Se
7.00 · 58.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.5799
eV/atom
Corrected total energy
-37.7995
eV
Raw total energy
-37.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_679_spg8

Decomposition

K2Se5 Se KI

Computed at

2025-05-18 21:07:33

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: agm101782000).

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 agm101782000
data_agm101782000
_cell_length_a     6.07663
_cell_length_b     8.47615
_cell_length_c     12.26151
_cell_angle_alpha  87.76980
_cell_angle_beta   118.28283
_cell_angle_gamma  120.21164
_cell_volume       463.80105
_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 0.04921 0.64298 0.01220 1.00000
  K2 K 0.13519 0.15384 0.21884 1.00000
  K3 K 0.05946 0.99202 0.77137 1.00000
  Se1 Se 0.94544 0.45556 0.55973 1.00000
  Se2 Se 0.15645 0.77170 0.42703 1.00000
  Se3 Se 0.63354 0.68075 0.29372 1.00000
  Se4 Se 0.49778 0.88010 0.34342 1.00000
  Se5 Se 0.75031 0.27290 0.68736 1.00000
  Se6 Se 0.22948 0.12230 0.53928 1.00000
  Se7 Se 0.35692 0.42935 0.64993 1.00000
  I1 I 0.59326 0.26854 0.08891 1.00000
  I2 I 0.59295 0.82996 0.90820 1.00000
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