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NaCuOsCl6

Alexandria ALEX

Alex-ID: agm005089239 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
NaCuOsCl6
Alex-ID
agm005089239
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
391.73
ų
Cell a
6.4073
Å
Cell b
6.4073
Å
Cell c
11.0181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuOsCl6
Na
2.00 · 11.1%
Cu
2.00 · 11.1%
Os
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-1.0341
eV/atom
Corrected total energy
-67.0779
eV
Raw total energy
-67.0779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
10.5694
Total magnetisation
4.0444
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Na2OsCl6 NaOsCl6 Cu3Cl4 Os

Computed at

2022-08-09 04:32:25.037432

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: agm005089239).

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 agm005089239
data_agm005089239
_cell_length_a     6.40725
_cell_length_b     6.40725
_cell_length_c     11.01812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.72563
_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
  Na1 Na 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.25000 1.00000
  Os2 Os 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.68030 0.63965 0.12385 1.00000
  Cl2 Cl 0.95935 0.31969 0.12385 1.00000
  Cl3 Cl 0.31970 0.95935 0.62385 1.00000
  Cl4 Cl 0.04065 0.68031 0.87615 1.00000
  Cl5 Cl 0.36034 0.31969 0.37615 1.00000
  Cl6 Cl 0.95935 0.63965 0.37615 1.00000
  Cl7 Cl 0.63966 0.95935 0.87615 1.00000
  Cl8 Cl 0.68030 0.04065 0.37615 1.00000
  Cl9 Cl 0.04065 0.36035 0.62385 1.00000
  Cl10 Cl 0.36034 0.04065 0.12385 1.00000
  Cl11 Cl 0.63966 0.68031 0.62385 1.00000
  Cl12 Cl 0.31970 0.36035 0.87615 1.00000
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