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H7Ru2N

Alexandria ALEX

Alex-ID: agm006196137 · Space group: P1 (#1)

Basic Information

Formula
H7Ru2N
Alex-ID
agm006196137
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.84
ų
Cell a
8.9181
Å
Cell b
9.7326
Å
Cell c
8.4773
Å
α angle
146.58
°
β angle
30.72
°
γ angle
163.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ru2N
H
7.00 · 70.0%
N
1.00 · 10.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-50.1382
eV
Raw total energy
-50.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1097
eV
DOS at Fermi level
4.2254
Total magnetisation
-0.0647
μB

Additional Information

Prototype ID

AB2C7_1435_spg1

Decomposition

H9N Ru H3N

Computed at

2024-02-01 13:39:16

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: agm006196137).

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 agm006196137
data_agm006196137
_cell_length_a     8.91809
_cell_length_b     9.73256
_cell_length_c     8.47732
_cell_angle_alpha  146.58426
_cell_angle_beta   30.72131
_cell_angle_gamma  163.93257
_cell_volume       103.84147
_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 0.22525 0.71610 0.02063 1.00000
  H2 H 0.70736 0.71994 0.94888 1.00000
  H3 H 0.11350 0.33205 0.72986 1.00000
  H4 H 0.24386 0.34873 0.29026 1.00000
  H5 H 0.24525 0.84954 0.79023 1.00000
  H6 H 0.07590 0.42600 0.03038 1.00000
  H7 H 0.70322 0.21864 0.45146 1.00000
  N1 N 0.96824 0.37809 0.96620 1.00000
  Ru1 Ru 0.47548 0.28448 0.87017 1.00000
  Ru2 Ru 0.47432 0.78381 0.37009 1.00000
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