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Os2(CN2)3

Alexandria ALEX

Alex-ID: agm005508628 · Space group: C2/m (#12)

Basic Information

Formula
Os2(CN2)3
Alex-ID
agm005508628
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.80
ų
Cell a
9.9345
Å
Cell b
3.3424
Å
Cell c
5.0867
Å
α angle
90.00
°
β angle
60.89
°
γ angle
80.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2(CN2)3
Os
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3606
eV/atom
Formation energy
0.3606
eV/atom
Corrected total energy
-93.8797
eV
Raw total energy
-93.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
3.4045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_108_spg12

Decomposition

Os C N2

Computed at

2023-03-15 10:43:45.998139

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: agm005508628).

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 agm005508628
data_agm005508628
_cell_length_a     9.93446
_cell_length_b     3.34243
_cell_length_c     5.08672
_cell_angle_alpha  90.00001
_cell_angle_beta   60.88522
_cell_angle_gamma  80.31543
_cell_volume       144.80241
_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
  Os1 Os 0.35919 0.82040 0.05952 1.00000
  Os2 Os 0.64081 0.17960 0.94048 1.00000
  C1 C 0.63686 0.68157 0.43290 1.00000
  C2 C 0.36314 0.31843 0.56710 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.33789 0.33106 0.82892 1.00000
  N2 N 0.66211 0.66894 0.17108 1.00000
  N3 N 0.39903 0.30049 0.29313 1.00000
  N4 N 0.60097 0.69951 0.70687 1.00000
  N5 N 0.14256 0.92872 0.34108 1.00000
  N6 N 0.85744 0.07128 0.65892 1.00000
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