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RuNO2

Alexandria ALEX

Alex-ID: agm005777930 · Space group: P-1 (#2)

Basic Information

Formula
RuNO2
Alex-ID
agm005777930
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.06
ų
Cell a
3.1219
Å
Cell b
4.8189
Å
Cell c
8.9646
Å
α angle
102.68
°
β angle
85.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuNO2
Ru
2.00 · 25.0%
N
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.0509
eV/atom
Corrected total energy
-62.6964
eV
Raw total energy
-59.8873
eV

Electronic Structure

Indirect band gap
0.0833
eV
Direct band gap
0.0833
eV
DOS at Fermi level
0.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_699_spg2

Decomposition

N2 RuO2

Computed at

2023-07-13 06:07:47.395476

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: agm005777930).

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 agm005777930
data_agm005777930
_cell_length_a     3.12194
_cell_length_b     4.81887
_cell_length_c     8.96458
_cell_angle_alpha  102.67542
_cell_angle_beta   85.03496
_cell_angle_gamma  89.99853
_cell_volume       131.05967
_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 0.27726 0.87782 0.55334 1.00000
  Ru2 Ru 0.77795 0.30864 0.55002 1.00000
  N1 N 0.54074 0.68012 0.02027 1.00000
  N2 N 0.51509 0.50457 0.08303 1.00000
  O1 O 0.80358 0.64585 0.44763 1.00000
  O2 O 0.31280 0.13254 0.40958 1.00000
  O3 O 0.25164 0.54062 0.65574 1.00000
  O4 O 0.74241 0.05392 0.69379 1.00000
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