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DyNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007723906 · Space group: C2/c (#15)

Basic Information

Formula
DyNb(H3Ru)2
Alex-ID
agm007723906
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.48
ų
Cell a
5.8235
Å
Cell b
5.8235
Å
Cell c
5.6431
Å
α angle
78.70
°
β angle
78.70
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNb(H3Ru)2
Dy
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-112.3381
eV
Raw total energy
-112.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
6.6772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NbHRu3 Nb3Ru5 DyH5Ru NbH2

Computed at

2024-02-08 00:55:04

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: agm007723906).

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 agm007723906
data_agm007723906
_cell_length_a     5.82355
_cell_length_b     5.82355
_cell_length_c     5.64309
_cell_angle_alpha  78.70161
_cell_angle_beta   78.70161
_cell_angle_gamma  96.96035
_cell_volume       181.48075
_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 0.16402 0.83598 0.75000 1.00000
  Dy2 Dy 0.83598 0.16402 0.25000 1.00000
  Nb1 Nb 0.59174 0.40826 0.75000 1.00000
  Nb2 Nb 0.40826 0.59174 0.25000 1.00000
  H1 H 0.54838 0.10501 0.62090 1.00000
  H2 H 0.89499 0.45162 0.87910 1.00000
  H3 H 0.45162 0.89499 0.37910 1.00000
  H4 H 0.10501 0.54838 0.12090 1.00000
  H5 H 0.80591 0.81510 0.57615 1.00000
  H6 H 0.18490 0.19409 0.92385 1.00000
  H7 H 0.19409 0.18490 0.42385 1.00000
  H8 H 0.81510 0.80591 0.07615 1.00000
  H9 H 0.46719 0.67172 0.88635 1.00000
  H10 H 0.32828 0.53281 0.61365 1.00000
  H11 H 0.53281 0.32828 0.11365 1.00000
  H12 H 0.67172 0.46719 0.38635 1.00000
  Ru1 Ru 0.94008 0.67245 0.32968 1.00000
  Ru2 Ru 0.32755 0.05992 0.17032 1.00000
  Ru3 Ru 0.05992 0.32755 0.67032 1.00000
  Ru4 Ru 0.67245 0.94008 0.82968 1.00000
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