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DyZn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007459138 · Space group: P-1 (#2)

Basic Information

Formula
DyZn(H4Ru)2
Alex-ID
agm007459138
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.99
ų
Cell a
4.4637
Å
Cell b
4.4984
Å
Cell c
6.1848
Å
α angle
68.85
°
β angle
89.44
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn(H4Ru)2
Dy
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.2783
eV/atom
Corrected total energy
-53.6914
eV
Raw total energy
-53.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

Zn2H6Ru DyH5Ru Ru

Computed at

2024-03-16 07:04:41.014820

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: agm007459138).

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 agm007459138
data_agm007459138
_cell_length_a     4.46369
_cell_length_b     4.49841
_cell_length_c     6.18476
_cell_angle_alpha  68.84510
_cell_angle_beta   89.44028
_cell_angle_gamma  59.96476
_cell_volume       97.99439
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91393 0.13138 0.34446 1.00000
  H2 H 0.82931 0.61639 0.86634 1.00000
  H3 H 0.08607 0.86862 0.65554 1.00000
  H4 H 0.17069 0.38361 0.13366 1.00000
  H5 H 0.09167 0.39216 0.65101 1.00000
  H6 H 0.90833 0.60784 0.34899 1.00000
  H7 H 0.58990 0.35786 0.69418 1.00000
  H8 H 0.41010 0.64214 0.30582 1.00000
  Ru1 Ru 0.28192 0.43261 0.85667 1.00000
  Ru2 Ru 0.71808 0.56739 0.14333 1.00000
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