Navigation

HEAS Data Platform · Materials Science Database

K2OsNCl5

Alexandria ALEX

Alex-ID: agm005240639 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2OsNCl5
Alex-ID
agm005240639
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
626.89
ų
Cell a
11.7142
Å
Cell b
11.7142
Å
Cell c
7.8272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2OsNCl5
K
4.00 · 22.2%
Os
2.00 · 11.1%
N
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-1.3260
eV/atom
Corrected total energy
-79.1798
eV
Raw total energy
-79.1798
eV

Electronic Structure

Indirect band gap
1.5621
eV
Direct band gap
1.5946
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_421_spg36

Decomposition

K2OsCl6 KN2Cl Os

Computed at

2023-05-08 02:58:29.730787

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: agm005240639).

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 agm005240639
data_agm005240639
_cell_length_a     11.71415
_cell_length_b     11.71415
_cell_length_c     7.82724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.29139
_cell_volume       626.89224
_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
  K1 K 0.69082 0.30918 0.78221 1.00000
  K2 K 0.04667 0.95333 0.56391 1.00000
  K3 K 0.30918 0.69082 0.28221 1.00000
  K4 K 0.95333 0.04667 0.06391 1.00000
  Os1 Os 0.87446 0.12554 0.52928 1.00000
  Os2 Os 0.12554 0.87446 0.02928 1.00000
  N1 N 0.08802 0.91198 0.21301 1.00000
  N2 N 0.91198 0.08802 0.71301 1.00000
  Cl1 Cl 0.17271 0.82729 0.72480 1.00000
  Cl2 Cl 0.17587 0.30195 0.40264 1.00000
  Cl3 Cl 0.02799 0.42421 0.59775 1.00000
  Cl4 Cl 0.42421 0.02799 0.09775 1.00000
  Cl5 Cl 0.69805 0.82413 0.40264 1.00000
  Cl6 Cl 0.82729 0.17271 0.22480 1.00000
  Cl7 Cl 0.57579 0.97201 0.59775 1.00000
  Cl8 Cl 0.82413 0.69805 0.90264 1.00000
  Cl9 Cl 0.97201 0.57579 0.09775 1.00000
  Cl10 Cl 0.30195 0.17587 0.90264 1.00000
Get direct link