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RuN7ClO6

Alexandria ALEX

Alex-ID: agm005263167 · Space group: I4mm (#107)

Basic Information

Formula
RuN7ClO6
Alex-ID
agm005263167
Elements
4
Sites
15
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
289.13
ų
Cell a
7.4581
Å
Cell b
7.4581
Å
Cell c
7.4581
Å
α angle
120.92
°
β angle
120.92
°
γ angle
88.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuN7ClO6
Ru
1.00 · 6.7%
N
7.00 · 46.7%
Cl
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
1.4205
eV/atom
Formation energy
0.7058
eV/atom
Corrected total energy
-85.3589
eV
Raw total energy
-81.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4964
Total magnetisation
10.0964
μB

Additional Information

Prototype ID

ABC6D7_13_spg79

Decomposition

N2O RuO2 N2Cl NO2

Computed at

2023-05-06 23:30:45.387227

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: agm005263167).

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 agm005263167
data_agm005263167
_cell_length_a     7.45810
_cell_length_b     7.45810
_cell_length_c     7.45810
_cell_angle_alpha  120.92173
_cell_angle_beta   120.92173
_cell_angle_gamma  88.41080
_cell_volume       289.13149
_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 0.16167 0.16167 0.00000 1.00000
  N1 N 0.01585 0.38557 0.00000 1.00000
  N2 N 0.38557 0.01585 0.00000 1.00000
  N3 N 0.38557 0.38557 0.36972 1.00000
  N4 N 0.01585 0.01585 0.63028 1.00000
  N5 N 0.00229 0.00229 0.00000 1.00000
  N6 N 0.43258 0.93258 0.50000 1.00000
  N7 N 0.93258 0.43258 0.50000 1.00000
  Cl1 Cl 0.40559 0.40559 0.00000 1.00000
  O1 O 0.04944 0.54944 0.50000 1.00000
  O2 O 0.54944 0.04944 0.50000 1.00000
  O3 O 0.22563 0.87307 0.35256 1.00000
  O4 O 0.52051 0.87307 0.64744 1.00000
  O5 O 0.87307 0.52051 0.64744 1.00000
  O6 O 0.87307 0.22563 0.35256 1.00000
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