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K(Dy2H)4

Alexandria ALEX

Alex-ID: agm097693663 · Space group: Pm (#6)

Basic Information

Formula
K(Dy2H)4
Alex-ID
agm097693663
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.26
ų
Cell a
3.5723
Å
Cell b
10.3084
Å
Cell c
9.8154
Å
α angle
58.82
°
β angle
90.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Dy2H)4
K
1.00 · 7.7%
Dy
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.1764
eV/atom
Corrected total energy
-53.1848
eV
Raw total energy
-53.1848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1044
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

DyH2 K Dy

Computed at

2025-06-15 15:27:39

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: agm097693663).

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 agm097693663
data_agm097693663
_cell_length_a     3.57235
_cell_length_b     10.30844
_cell_length_c     9.81536
_cell_angle_alpha  58.82484
_cell_angle_beta   90.02732
_cell_angle_gamma  90.02196
_cell_volume       309.25584
_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 0.31073 0.11032 0.01836 1.00000
  Dy1 Dy 0.30712 0.11790 0.36840 1.00000
  Dy2 Dy 0.80733 0.47010 0.02234 1.00000
  Dy3 Dy 0.80733 0.78931 0.65225 1.00000
  Dy4 Dy 0.80785 0.13331 0.65732 1.00000
  Dy5 Dy 0.80783 0.74957 0.33059 1.00000
  Dy6 Dy 0.30766 0.45078 0.34545 1.00000
  Dy7 Dy 0.30727 0.48469 0.67243 1.00000
  Dy8 Dy 0.30755 0.77447 0.97641 1.00000
  H1 H 0.80746 0.61029 0.16330 1.00000
  H2 H 0.80745 0.53551 0.76593 1.00000
  H3 H 0.30718 0.73628 0.51985 1.00000
  H4 H 0.80725 0.03749 0.50738 1.00000
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