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K3Dy2YSe6

Alexandria ALEX

Alex-ID: agm033403205 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Dy2YSe6
Alex-ID
agm033403205
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.46
ų
Cell a
10.0221
Å
Cell b
10.0221
Å
Cell c
9.0936
Å
α angle
71.17
°
β angle
71.17
°
γ angle
24.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Dy2YSe6
K
3.00 · 25.0%
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.7632
eV/atom
Corrected total energy
-61.0790
eV
Raw total energy
-61.0789
eV

Electronic Structure

Indirect band gap
1.9294
eV
Direct band gap
2.0689
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

K3Dy2YSe6

Computed at

2024-11-15 02:27:35.397038

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: agm033403205).

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 agm033403205
data_agm033403205
_cell_length_a     10.02214
_cell_length_b     10.02214
_cell_length_c     9.09364
_cell_angle_alpha  71.16856
_cell_angle_beta   71.16856
_cell_angle_gamma  24.27543
_cell_volume       354.46021
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83329 0.83329 0.33318 1.00000
  K3 K 0.16671 0.16671 0.66682 1.00000
  Dy1 Dy 0.83334 0.83334 0.83336 1.00000
  Dy2 Dy 0.16666 0.16666 0.16664 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.34315 0.34315 0.60851 1.00000
  Se2 Se 0.67670 0.67670 0.94171 1.00000
  Se3 Se 0.65685 0.65685 0.39149 1.00000
  Se4 Se 0.01006 0.01006 0.27443 1.00000
  Se5 Se 0.98994 0.98994 0.72557 1.00000
  Se6 Se 0.32330 0.32330 0.05829 1.00000
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