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K2Y2SiO6

Alexandria ALEX

Alex-ID: agm004580674 · Space group: C2/m (#12)

Basic Information

Formula
K2Y2SiO6
Alex-ID
agm004580674
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.75
ų
Cell a
5.6075
Å
Cell b
5.6075
Å
Cell c
6.5539
Å
α angle
97.35
°
β angle
97.35
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y2SiO6
K
2.00 · 18.2%
Y
2.00 · 18.2%
Si
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
-2.9947
eV/atom
Corrected total energy
-83.2443
eV
Raw total energy
-79.0305
eV

Electronic Structure

Indirect band gap
3.1699
eV
Direct band gap
3.2962
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K3YSi2O7 KYO2 Y2O3

Computed at

2022-06-24 19:56:35.657543

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: agm004580674).

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 agm004580674
data_agm004580674
_cell_length_a     5.60753
_cell_length_b     5.60753
_cell_length_c     6.55388
_cell_angle_alpha  97.35422
_cell_angle_beta   97.35422
_cell_angle_gamma  119.35491
_cell_volume       173.75242
_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 0.83971 0.16029 0.00000 1.00000
  K2 K 0.16029 0.83971 0.00000 1.00000
  Y1 Y 0.33461 0.66539 0.50000 1.00000
  Y2 Y 0.66539 0.33461 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77701 0.77701 0.66211 1.00000
  O2 O 0.04549 0.33016 0.66284 1.00000
  O3 O 0.22299 0.22299 0.33789 1.00000
  O4 O 0.33016 0.04549 0.66284 1.00000
  O5 O 0.95451 0.66984 0.33716 1.00000
  O6 O 0.66984 0.95451 0.33716 1.00000
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