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K3Dy3U2

Alexandria ALEX

Alex-ID: agm010089616 · Space group: P6_3/mcm (#193)

Basic Information

Formula
K3Dy3U2
Alex-ID
agm010089616
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
687.18
ų
Cell a
12.3283
Å
Cell b
12.3283
Å
Cell c
5.2208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Dy3U2
K
6.00 · 37.5%
Dy
6.00 · 37.5%
U
4.00 · 25.0%

Energy & Stability

Energy above hull
0.9713
eV/atom
Formation energy
0.9713
eV/atom
Corrected total energy
-63.8481
eV
Raw total energy
-63.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.3302
Total magnetisation
17.0266
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

K Dy U

Computed at

2024-05-29 13:52:28.934288

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: agm010089616).

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 agm010089616
data_agm010089616
_cell_length_a     12.32830
_cell_length_b     12.32830
_cell_length_c     5.22078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       687.18292
_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 0.61312 0.00000 0.25000 1.00000
  K2 K 0.00000 0.61312 0.25000 1.00000
  K3 K 0.38688 0.38688 0.25000 1.00000
  K4 K 0.38688 0.00000 0.75000 1.00000
  K5 K 0.00000 0.38688 0.75000 1.00000
  K6 K 0.61312 0.61312 0.75000 1.00000
  Dy1 Dy 0.16174 0.00000 0.25000 1.00000
  Dy2 Dy 0.00000 0.16174 0.25000 1.00000
  Dy3 Dy 0.83826 0.83826 0.25000 1.00000
  Dy4 Dy 0.83826 0.00000 0.75000 1.00000
  Dy5 Dy 0.00000 0.83826 0.75000 1.00000
  Dy6 Dy 0.16174 0.16174 0.75000 1.00000
  U1 U 0.66667 0.33333 0.00000 1.00000
  U2 U 0.33333 0.66667 0.50000 1.00000
  U3 U 0.33333 0.66667 0.00000 1.00000
  U4 U 0.66667 0.33333 0.50000 1.00000
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