K5(SiSe3)2

Alexandria ALEX

Alex-ID: agm005673071 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(SiSe3)2

Alex-ID

agm005673071

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

910.69

Å³

Cell a

7.7229

Cell b

7.7229

Cell c

17.1385

α angle

80.39

β angle

80.39

γ angle

65.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(SiSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1048

eV/atom

Formation energy

-0.9183

eV/atom

Corrected total energy

-98.4758

Raw total energy

-98.4758

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

11.0461

Total magnetisation

-0.0016

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

K2SiSe3 K3SiSe3

Computed at

2023-06-20 21:22:36.309949

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: agm005673071).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673071
data_agm005673071
_cell_length_a     7.72285
_cell_length_b     7.72285
_cell_length_c     17.13847
_cell_angle_alpha  80.39042
_cell_angle_beta   80.39042
_cell_angle_gamma  65.36506
_cell_volume       910.68514
_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 0.68984 0.22156 0.99990 1.00000
  K2 K 0.77844 0.31016 0.50010 1.00000
  K3 K 0.31016 0.77844 0.00010 1.00000
  K4 K 0.22156 0.68984 0.49990 1.00000
  K5 K 0.73397 0.94619 0.72651 1.00000
  K6 K 0.05381 0.26603 0.77349 1.00000
  K7 K 0.26603 0.05381 0.27349 1.00000
  K8 K 0.94619 0.73397 0.22651 1.00000
  K9 K 0.34946 0.65054 0.75000 1.00000
  K10 K 0.65054 0.34946 0.25000 1.00000
  Si1 Si 0.35797 0.09352 0.57304 1.00000
  Si2 Si 0.90648 0.64203 0.92696 1.00000
  Si3 Si 0.64203 0.90648 0.42696 1.00000
  Si4 Si 0.09352 0.35797 0.07304 1.00000
  Se1 Se 0.09553 0.03047 0.62525 1.00000
  Se2 Se 0.96953 0.90447 0.87475 1.00000
  Se3 Se 0.90447 0.96953 0.37475 1.00000
  Se4 Se 0.03047 0.09553 0.12525 1.00000
  Se5 Se 0.39539 0.30979 0.63971 1.00000
  Se6 Se 0.69021 0.60461 0.86029 1.00000
  Se7 Se 0.60461 0.69021 0.36029 1.00000
  Se8 Se 0.30979 0.39539 0.13971 1.00000
  Se9 Se 0.63789 0.79366 0.56956 1.00000
  Se10 Se 0.20634 0.36211 0.93044 1.00000
  Se11 Se 0.36211 0.20634 0.43044 1.00000
  Se12 Se 0.79366 0.63789 0.06956 1.00000

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