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H2Ru5N2

Alexandria ALEX

Alex-ID: agm007127448 · Space group: C2/c (#15)

Basic Information

Formula
H2Ru5N2
Alex-ID
agm007127448
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.41
ų
Cell a
7.7489
Å
Cell b
7.7489
Å
Cell c
5.6568
Å
α angle
73.95
°
β angle
73.95
°
γ angle
35.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Ru5N2
H
4.00 · 22.2%
Ru
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4803
eV/atom
Formation energy
0.3109
eV/atom
Corrected total energy
-131.9304
eV
Raw total energy
-131.9304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
14.8395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

RuN2 Ru H3N

Computed at

2024-01-27 11:45:51.018764

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: agm007127448).

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 agm007127448
data_agm007127448
_cell_length_a     7.74894
_cell_length_b     7.74894
_cell_length_c     5.65676
_cell_angle_alpha  73.95086
_cell_angle_beta   73.95086
_cell_angle_gamma  35.86322
_cell_volume       190.40820
_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
  H1 H 0.91406 0.27055 0.11252 1.00000
  H2 H 0.08594 0.72945 0.88748 1.00000
  H3 H 0.27055 0.91406 0.61252 1.00000
  H4 H 0.72945 0.08594 0.38748 1.00000
  Ru1 Ru 0.71404 0.87779 0.65329 1.00000
  Ru2 Ru 0.12221 0.28596 0.84671 1.00000
  Ru3 Ru 0.87779 0.71404 0.15329 1.00000
  Ru4 Ru 0.28596 0.12221 0.34671 1.00000
  Ru5 Ru 0.67882 0.56246 0.56116 1.00000
  Ru6 Ru 0.32118 0.43754 0.43884 1.00000
  Ru7 Ru 0.56246 0.67882 0.06116 1.00000
  Ru8 Ru 0.43754 0.32118 0.93884 1.00000
  Ru9 Ru 0.00000 0.00000 0.50000 1.00000
  Ru10 Ru 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.70159 0.29841 0.75000 1.00000
  N4 N 0.29841 0.70159 0.25000 1.00000
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