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OsNCl5

Alexandria ALEX

Alex-ID: agm005758801 · Space group: C2/c (#15)

Basic Information

Formula
OsNCl5
Alex-ID
agm005758801
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
401.46
ų
Cell a
6.5568
Å
Cell b
10.9048
Å
Cell c
10.9048
Å
α angle
131.80
°
β angle
107.18
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsNCl5
Os
2.00 · 14.3%
N
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.8055
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-50.2911
eV
Raw total energy
-50.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.6454
Total magnetisation
3.8411
μB

Additional Information

Prototype ID

ABC5_1112_spg15

Decomposition

OsCl5 N2Cl OsCl4

Computed at

2023-07-14 20:08:03.348071

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: agm005758801).

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 agm005758801
data_agm005758801
_cell_length_a     6.55682
_cell_length_b     10.90484
_cell_length_c     10.90484
_cell_angle_alpha  131.79904
_cell_angle_beta   107.17549
_cell_angle_gamma  107.17547
_cell_volume       401.45851
_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 0.75000 0.41464 0.58536 1.00000
  Os2 Os 0.25000 0.58536 0.41464 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.86003 0.72165 0.90523 1.00000
  Cl2 Cl 0.76570 0.36356 0.23720 1.00000
  Cl3 Cl 0.36003 0.90523 0.72165 1.00000
  Cl4 Cl 0.75000 0.30208 0.69792 1.00000
  Cl5 Cl 0.73430 0.76280 0.63644 1.00000
  Cl6 Cl 0.26570 0.23720 0.36356 1.00000
  Cl7 Cl 0.25000 0.69792 0.30208 1.00000
  Cl8 Cl 0.63997 0.09477 0.27835 1.00000
  Cl9 Cl 0.23430 0.63644 0.76280 1.00000
  Cl10 Cl 0.13997 0.27835 0.09477 1.00000
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