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Ru2(CN2)3

Alexandria ALEX

Alex-ID: agm005248044 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ru2(CN2)3
Alex-ID
agm005248044
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.48
ų
Cell a
5.4518
Å
Cell b
5.4518
Å
Cell c
10.1273
Å
α angle
74.37
°
β angle
74.37
°
γ angle
58.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2(CN2)3
Ru
4.00 · 18.2%
C
6.00 · 27.3%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-184.6507
eV
Raw total energy
-184.6507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
5.7043
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_339_spg167

Decomposition

N2 C RuN2

Computed at

2023-05-08 20:23:34.734318

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: agm005248044).

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 agm005248044
data_agm005248044
_cell_length_a     5.45184
_cell_length_b     5.45184
_cell_length_c     10.12726
_cell_angle_alpha  74.37458
_cell_angle_beta   74.37458
_cell_angle_gamma  58.64747
_cell_volume       244.48177
_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
  Ru1 Ru 0.80665 0.34698 0.49823 1.00000
  Ru2 Ru 0.34698 0.80665 0.99823 1.00000
  Ru3 Ru 0.19335 0.65302 0.50177 1.00000
  Ru4 Ru 0.65302 0.19335 0.00177 1.00000
  C1 C 0.58540 0.75511 0.23715 1.00000
  C2 C 0.93457 0.06543 0.25000 1.00000
  C3 C 0.24489 0.41460 0.26285 1.00000
  C4 C 0.75511 0.58540 0.73715 1.00000
  C5 C 0.41460 0.24489 0.76285 1.00000
  C6 C 0.06543 0.93457 0.75000 1.00000
  N1 N 0.55162 0.67027 0.36234 1.00000
  N2 N 0.91399 0.03847 0.37744 1.00000
  N3 N 0.15894 0.40205 0.38975 1.00000
  N4 N 0.67027 0.55162 0.86234 1.00000
  N5 N 0.40205 0.15894 0.88975 1.00000
  N6 N 0.03847 0.91399 0.87744 1.00000
  N7 N 0.44838 0.32973 0.63766 1.00000
  N8 N 0.08601 0.96153 0.62256 1.00000
  N9 N 0.84106 0.59795 0.61025 1.00000
  N10 N 0.32973 0.44838 0.13766 1.00000
  N11 N 0.59795 0.84106 0.11025 1.00000
  N12 N 0.96153 0.08601 0.12256 1.00000
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