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K2Dy2Bi2S

Alexandria ALEX

Alex-ID: agm022575212 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Dy2Bi2S
Alex-ID
agm022575212
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.88
ų
Cell a
5.2675
Å
Cell b
5.2675
Å
Cell c
9.8363
Å
α angle
74.58
°
β angle
105.42
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Dy2Bi2S
K
2.00 · 28.6%
Dy
2.00 · 28.6%
Bi
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.1051
eV/atom
Corrected total energy
-31.0370
eV
Raw total energy
-30.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.6269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

KDyS2 K3Bi DyBi

Computed at

2025-04-19 08:08:26

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: agm022575212).

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 agm022575212
data_agm022575212
_cell_length_a     5.26749
_cell_length_b     5.26749
_cell_length_c     9.83628
_cell_angle_alpha  74.57945
_cell_angle_beta   105.42055
_cell_angle_gamma  89.97615
_cell_volume       252.88111
_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 0.17980 0.82020 0.36198 1.00000
  K2 K 0.82020 0.17980 0.63802 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.38692 0.61308 0.77202 1.00000
  Bi2 Bi 0.61308 0.38692 0.22798 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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