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Ir2Os(NCl)10

Alexandria ALEX

Alex-ID: agm005238341 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ir2Os(NCl)10
Alex-ID
agm005238341
Elements
4
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.80
ų
Cell a
7.8653
Å
Cell b
7.8653
Å
Cell c
11.4549
Å
α angle
70.93
°
β angle
70.93
°
γ angle
66.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Os(NCl)10
Ir
2.00 · 8.7%
Os
1.00 · 4.3%
N
10.00 · 43.5%
Cl
10.00 · 43.5%

Energy & Stability

Energy above hull
1.3077
eV/atom
Formation energy
0.7516
eV/atom
Corrected total energy
-103.7272
eV
Raw total energy
-103.7272
eV

Electronic Structure

Indirect band gap
0.0453
eV
Direct band gap
0.1014
eV
DOS at Fermi level
10.6614
Total magnetisation
2.0480
μB

Additional Information

Prototype ID

AB2C10D10_17_spg12

Decomposition

IrOs5 Ir8Os N2Cl IrCl3

Computed at

2023-05-09 17:49:52.364721

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: agm005238341).

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 agm005238341
data_agm005238341
_cell_length_a     7.86529
_cell_length_b     7.86529
_cell_length_c     11.45489
_cell_angle_alpha  70.92550
_cell_angle_beta   70.92550
_cell_angle_gamma  66.65755
_cell_volume       598.80079
_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 0.63278 0.63278 0.77991 1.00000
  Ir2 Ir 0.36722 0.36722 0.22009 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  N1 N 0.48960 0.48960 0.82119 1.00000
  N2 N 0.51040 0.51040 0.17881 1.00000
  N3 N 0.46790 0.81876 0.86416 1.00000
  N4 N 0.81876 0.46790 0.86416 1.00000
  N5 N 0.53210 0.18124 0.13584 1.00000
  N6 N 0.18124 0.53210 0.13584 1.00000
  N7 N 0.49944 0.79785 0.60187 1.00000
  N8 N 0.79785 0.49944 0.60187 1.00000
  N9 N 0.50056 0.20215 0.39813 1.00000
  N10 N 0.20215 0.50056 0.39813 1.00000
  Cl1 Cl 0.06117 0.06117 0.78414 1.00000
  Cl2 Cl 0.93883 0.93883 0.21586 1.00000
  Cl3 Cl 0.83190 0.83190 0.66778 1.00000
  Cl4 Cl 0.16810 0.16810 0.33222 1.00000
  Cl5 Cl 0.17875 0.17875 0.98439 1.00000
  Cl6 Cl 0.82125 0.82125 0.01561 1.00000
  Cl7 Cl 0.27862 0.72138 0.00000 1.00000
  Cl8 Cl 0.72138 0.27862 0.00000 1.00000
  Cl9 Cl 0.34397 0.34397 0.47307 1.00000
  Cl10 Cl 0.65603 0.65603 0.52693 1.00000
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