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Os(NCl4)2

Alexandria ALEX

Alex-ID: agm006001908 · Space group: C2/m (#12)

Basic Information

Formula
Os(NCl4)2
Alex-ID
agm006001908
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.53
ų
Cell a
7.4870
Å
Cell b
12.2990
Å
Cell c
7.5632
Å
α angle
94.11
°
β angle
74.83
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(NCl4)2
Os
1.00 · 9.1%
N
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
-0.4118
eV/atom
Corrected total energy
-41.6953
eV
Raw total energy
-41.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.3385
Total magnetisation
2.1140
μB

Additional Information

Prototype ID

AB2C8_1953_spg12

Decomposition

NCl OsCl6

Computed at

2023-09-28 15:52:14

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: agm006001908).

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 agm006001908
data_agm006001908
_cell_length_a     7.48699
_cell_length_b     12.29897
_cell_length_c     7.56318
_cell_angle_alpha  94.11345
_cell_angle_beta   74.83074
_cell_angle_gamma  33.99527
_cell_volume       317.53033
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.74517 0.99848 0.15692 1.00000
  N2 N 0.25483 0.00152 0.84308 1.00000
  Cl1 Cl 0.49932 0.27948 0.95626 1.00000
  Cl2 Cl 0.01286 0.24401 0.89154 1.00000
  Cl3 Cl 0.65354 0.28485 0.32583 1.00000
  Cl4 Cl 0.34646 0.71515 0.67417 1.00000
  Cl5 Cl 0.98714 0.75599 0.10846 1.00000
  Cl6 Cl 0.50068 0.72052 0.04374 1.00000
  Cl7 Cl 0.26153 0.23958 0.35079 1.00000
  Cl8 Cl 0.73847 0.76042 0.64921 1.00000
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