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KDy(CuH3)2

Alexandria ALEX

Alex-ID: agm007759155 · Space group: C2/c (#15)

Basic Information

Formula
KDy(CuH3)2
Alex-ID
agm007759155
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.71
ų
Cell a
6.1356
Å
Cell b
6.1356
Å
Cell c
7.7616
Å
α angle
74.85
°
β angle
74.85
°
γ angle
97.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDy(CuH3)2
K
2.00 · 10.0%
Dy
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-72.8594
eV
Raw total energy
-72.8594
eV

Electronic Structure

Indirect band gap
1.0013
eV
Direct band gap
1.0912
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2153_spg15

Decomposition

KH7 DyH3 KCuH2 Cu

Computed at

2024-02-09 11:10:55

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: agm007759155).

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 agm007759155
data_agm007759155
_cell_length_a     6.13560
_cell_length_b     6.13560
_cell_length_c     7.76165
_cell_angle_alpha  74.84658
_cell_angle_beta   74.84658
_cell_angle_gamma  97.71532
_cell_volume       265.71255
_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 0.07414 0.92586 0.75000 1.00000
  K2 K 0.92586 0.07414 0.25000 1.00000
  Dy1 Dy 0.51780 0.48220 0.75000 1.00000
  Dy2 Dy 0.48220 0.51780 0.25000 1.00000
  Cu1 Cu 0.87161 0.50273 0.40586 1.00000
  Cu2 Cu 0.49727 0.12839 0.09414 1.00000
  Cu3 Cu 0.12839 0.49727 0.59414 1.00000
  Cu4 Cu 0.50273 0.87161 0.90586 1.00000
  H1 H 0.37080 0.09905 0.92810 1.00000
  H2 H 0.90095 0.62920 0.57190 1.00000
  H3 H 0.62920 0.90095 0.07190 1.00000
  H4 H 0.09905 0.37080 0.42810 1.00000
  H5 H 0.63465 0.85692 0.70404 1.00000
  H6 H 0.14308 0.36535 0.79596 1.00000
  H7 H 0.36535 0.14308 0.29596 1.00000
  H8 H 0.85692 0.63465 0.20404 1.00000
  H9 H 0.33216 0.60326 0.99933 1.00000
  H10 H 0.39674 0.66784 0.50067 1.00000
  H11 H 0.66784 0.39674 0.00067 1.00000
  H12 H 0.60326 0.33216 0.49933 1.00000
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