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KDyI3

Alexandria ALEX

Alex-ID: agm005505820 · Space group: Cmcm (#63)

Basic Information

Formula
KDyI3
Alex-ID
agm005505820
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
391.60
ų
Cell a
8.3723
Å
Cell b
8.3723
Å
Cell c
11.6859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDyI3
K
2.00 · 20.0%
Dy
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-1.2159
eV/atom
Corrected total energy
-32.8714
eV
Raw total energy
-32.8714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.0758
Total magnetisation
-0.0059
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

K3DyI6 DyI3 Dy

Computed at

2023-03-20 07:00:29.237700

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: agm005505820).

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 agm005505820
data_agm005505820
_cell_length_a     8.37233
_cell_length_b     8.37233
_cell_length_c     11.68591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.44124
_cell_volume       391.59520
_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 0.25723 0.74277 0.75000 1.00000
  K2 K 0.74277 0.25723 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  I1 I 0.63773 0.36227 0.55607 1.00000
  I2 I 0.36227 0.63773 0.44393 1.00000
  I3 I 0.36227 0.63773 0.05607 1.00000
  I4 I 0.63773 0.36227 0.94393 1.00000
  I5 I 0.93869 0.06131 0.75000 1.00000
  I6 I 0.06131 0.93869 0.25000 1.00000
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