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NbH3Ru2

Alexandria ALEX

Alex-ID: agm007019647 · Space group: P-1 (#2)

Basic Information

Formula
NbH3Ru2
Alex-ID
agm007019647
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.68
ų
Cell a
4.2548
Å
Cell b
5.0100
Å
Cell c
6.4627
Å
α angle
104.45
°
β angle
90.82
°
γ angle
115.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH3Ru2
Nb
2.00 · 16.7%
H
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-76.1178
eV
Raw total energy
-76.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
6.5745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5868_spg2

Decomposition

NbH3Ru2

Computed at

2024-03-26 02:57:01.906595

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: agm007019647).

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 agm007019647
data_agm007019647
_cell_length_a     4.25476
_cell_length_b     5.00997
_cell_length_c     6.46270
_cell_angle_alpha  104.45122
_cell_angle_beta   90.82306
_cell_angle_gamma  115.08058
_cell_volume       119.68457
_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
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13023 0.77023 0.72467 1.00000
  H2 H 0.86977 0.22977 0.27533 1.00000
  H3 H 0.46201 0.41288 0.65056 1.00000
  H4 H 0.92373 0.37429 0.65269 1.00000
  H5 H 0.53799 0.58712 0.34944 1.00000
  H6 H 0.07627 0.62571 0.34731 1.00000
  Ru1 Ru 0.54479 0.08878 0.74229 1.00000
  Ru2 Ru 0.27004 0.53735 0.86427 1.00000
  Ru3 Ru 0.45521 0.91122 0.25771 1.00000
  Ru4 Ru 0.72996 0.46265 0.13573 1.00000
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