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KDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007759186 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KDy(H3Au)2
Alex-ID
agm007759186
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.75
ų
Cell a
6.6322
Å
Cell b
6.6322
Å
Cell c
6.9997
Å
α angle
72.84
°
β angle
107.16
°
γ angle
92.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDy(H3Au)2
K
2.00 · 10.0%
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.2898
eV/atom
Corrected total energy
-69.1949
eV
Raw total energy
-69.1949
eV

Electronic Structure

Indirect band gap
0.1734
eV
Direct band gap
0.4251
eV
DOS at Fermi level
1.4147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

DyAu4 DyH3 KH6Au KH2Au

Computed at

2025-05-27 02:27:27

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: agm007759186).

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 agm007759186
data_agm007759186
_cell_length_a     6.63221
_cell_length_b     6.63221
_cell_length_c     6.99966
_cell_angle_alpha  72.84155
_cell_angle_beta   107.15845
_cell_angle_gamma  92.40283
_cell_volume       280.74808
_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 0.11213 0.10995 0.24935 1.00000
  K2 K 0.89005 0.88787 0.74935 1.00000
  Dy1 Dy 0.60038 0.59841 0.24951 1.00000
  Dy2 Dy 0.40159 0.39962 0.74951 1.00000
  H1 H 0.89588 0.72562 0.16535 1.00000
  H2 H 0.72805 0.89464 0.33252 1.00000
  H3 H 0.10536 0.27195 0.83252 1.00000
  H4 H 0.27438 0.10412 0.66535 1.00000
  H5 H 0.27757 0.72660 0.06267 1.00000
  H6 H 0.72487 0.27488 0.43826 1.00000
  H7 H 0.72512 0.27513 0.93826 1.00000
  H8 H 0.27340 0.72243 0.56267 1.00000
  H9 H 0.34672 0.42164 0.40556 1.00000
  H10 H 0.42279 0.34508 0.09335 1.00000
  H11 H 0.65492 0.57721 0.59335 1.00000
  H12 H 0.57836 0.65328 0.90556 1.00000
  Au1 Au 0.39363 0.86316 0.77587 1.00000
  Au2 Au 0.86463 0.39190 0.72283 1.00000
  Au3 Au 0.60810 0.13537 0.22283 1.00000
  Au4 Au 0.13684 0.60637 0.27587 1.00000
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