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CdOs2(NO)6

Alexandria ALEX

Alex-ID: agm005259746 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CdOs2(NO)6
Alex-ID
agm005259746
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
214.80
ų
Cell a
6.3345
Å
Cell b
6.3345
Å
Cell c
6.3345
Å
α angle
69.33
°
β angle
69.33
°
γ angle
69.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOs2(NO)6
Cd
1.00 · 6.7%
Os
2.00 · 13.3%
N
6.00 · 40.0%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.8717
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-100.8667
eV
Raw total energy
-96.6530
eV

Electronic Structure

Indirect band gap
0.5273
eV
Direct band gap
0.5308
eV
DOS at Fermi level
-0.2235
Total magnetisation
2.0098
μB

Additional Information

Prototype ID

AB2C6D6_60_spg160

Decomposition

Os2O5 Cd2Os2O7 N2

Computed at

2023-05-06 22:53:46.770199

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: agm005259746).

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 agm005259746
data_agm005259746
_cell_length_a     6.33446
_cell_length_b     6.33446
_cell_length_c     6.33446
_cell_angle_alpha  69.33020
_cell_angle_beta   69.33020
_cell_angle_gamma  69.33020
_cell_volume       214.79842
_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
  Cd1 Cd 0.47169 0.47169 0.47169 1.00000
  Os1 Os 0.04808 0.04808 0.04808 1.00000
  Os2 Os 0.74397 0.74397 0.74397 1.00000
  N1 N 0.31060 0.31060 0.31060 1.00000
  N2 N 0.96769 0.26628 0.26628 1.00000
  N3 N 0.26628 0.96769 0.26628 1.00000
  N4 N 0.26628 0.26628 0.96769 1.00000
  N5 N 0.62487 0.62487 0.62487 1.00000
  N6 N 0.21689 0.21689 0.21689 1.00000
  O1 O 0.05069 0.65118 0.65118 1.00000
  O2 O 0.65118 0.05069 0.65118 1.00000
  O3 O 0.65118 0.65118 0.05069 1.00000
  O4 O 0.74135 0.11963 0.11963 1.00000
  O5 O 0.11963 0.74135 0.11963 1.00000
  O6 O 0.11963 0.11963 0.74135 1.00000
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