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YNb(H3Ru2)2

Alexandria ALEX

Alex-ID: agm007019501 · Space group: P1 (#1)

Basic Information

Formula
YNb(H3Ru2)2
Alex-ID
agm007019501
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.23
ų
Cell a
5.1786
Å
Cell b
5.5688
Å
Cell c
5.3446
Å
α angle
63.62
°
β angle
68.44
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNb(H3Ru2)2
Y
1.00 · 8.3%
Nb
1.00 · 8.3%
H
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-75.2383
eV
Raw total energy
-75.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
5.1174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_98_spg1

Decomposition

NbHRu3 YH5Ru

Computed at

2024-03-26 07:08:58.217914

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: agm007019501).

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 agm007019501
data_agm007019501
_cell_length_a     5.17862
_cell_length_b     5.56879
_cell_length_c     5.34456
_cell_angle_alpha  63.62403
_cell_angle_beta   68.43951
_cell_angle_gamma  65.22966
_cell_volume       122.22509
_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
  Y1 Y 0.14296 0.10761 0.83222 1.00000
  Nb1 Nb 0.77022 0.75139 0.40055 1.00000
  H1 H 0.68557 0.07072 0.80456 1.00000
  H2 H 0.17638 0.10439 0.34945 1.00000
  H3 H 0.44308 0.69173 0.78293 1.00000
  H4 H 0.69418 0.34999 0.07087 1.00000
  H5 H 0.38550 0.36594 0.46027 1.00000
  H6 H 0.12053 0.51707 0.84338 1.00000
  Ru1 Ru 0.77238 0.21156 0.41470 1.00000
  Ru2 Ru 0.72521 0.69757 0.93863 1.00000
  Ru3 Ru 0.27648 0.71022 0.48583 1.00000
  Ru4 Ru 0.24128 0.47376 0.14086 1.00000
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