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Ir2(CN2)3

Alexandria ALEX

Alex-ID: agm005508625 · Space group: C2/m (#12)

Basic Information

Formula
Ir2(CN2)3
Alex-ID
agm005508625
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.42
ų
Cell a
9.2289
Å
Cell b
3.2540
Å
Cell c
5.0833
Å
α angle
90.00
°
β angle
65.62
°
γ angle
79.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2(CN2)3
Ir
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3665
eV/atom
Formation energy
0.3546
eV/atom
Corrected total energy
-89.2080
eV
Raw total energy
-89.2080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
3.3274
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C6_116_spg12

Decomposition

N2 C IrN2

Computed at

2023-03-15 10:34:42.568068

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: agm005508625).

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 agm005508625
data_agm005508625
_cell_length_a     9.22895
_cell_length_b     3.25400
_cell_length_c     5.08329
_cell_angle_alpha  90.00000
_cell_angle_beta   65.62362
_cell_angle_gamma  79.84607
_cell_volume       136.41846
_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
  Ir1 Ir 0.34069 0.82965 0.01062 1.00000
  Ir2 Ir 0.65931 0.17035 0.98938 1.00000
  C1 C 0.64862 0.67569 0.49681 1.00000
  C2 C 0.35138 0.32431 0.50319 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.32529 0.33735 0.75822 1.00000
  N2 N 0.67471 0.66265 0.24178 1.00000
  N3 N 0.39862 0.30069 0.22885 1.00000
  N4 N 0.60138 0.69931 0.77115 1.00000
  N5 N 0.10560 0.94720 0.25093 1.00000
  N6 N 0.89440 0.05280 0.74907 1.00000
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