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Na(OsS2)2

Alexandria ALEX

Alex-ID: agm096048652 · Space group: P2/m (#10)

Basic Information

Formula
Na(OsS2)2
Alex-ID
agm096048652
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
145.14
ų
Cell a
6.1739
Å
Cell b
3.6280
Å
Cell c
6.4801
Å
α angle
90.00
°
β angle
89.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(OsS2)2
Na
1.00 · 14.3%
Os
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.6440
eV/atom
Corrected total energy
-44.7960
eV
Raw total energy
-42.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.4857
Total magnetisation
0.0512
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Na2S OsS2 Os

Computed at

2025-04-11 09:22:12

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: agm096048652).

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 agm096048652
data_agm096048652
_cell_length_a     6.17386
_cell_length_b     3.62803
_cell_length_c     6.48006
_cell_angle_alpha  90.00000
_cell_angle_beta   89.56812
_cell_angle_gamma  90.00000
_cell_volume       145.14269
_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 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  S1 S 0.66387 0.50000 0.68496 1.00000
  S2 S 0.16148 0.00000 0.68250 1.00000
  S3 S 0.83852 0.00000 0.31750 1.00000
  S4 S 0.33613 0.50000 0.31504 1.00000
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