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NaSn5Os3

Alexandria ALEX

Alex-ID: agm072835210 · Space group: P6/mmm (#191)

Basic Information

Formula
NaSn5Os3
Alex-ID
agm072835210
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
218.57
ų
Cell a
5.5212
Å
Cell b
5.5212
Å
Cell c
8.2790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSn5Os3
Na
1.00 · 11.1%
Sn
5.00 · 55.6%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
0.2540
eV/atom
Corrected total energy
-52.7368
eV
Raw total energy
-52.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.1550
Total magnetisation
1.3969
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Na3Sn8 Sn Os

Computed at

2025-02-17 18:13:31

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: agm072835210).

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 agm072835210
data_agm072835210
_cell_length_a     5.52125
_cell_length_b     5.52125
_cell_length_c     8.27895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.56509
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.78034 1.00000
  Sn3 Sn 0.33333 0.66667 0.21966 1.00000
  Sn4 Sn 0.33333 0.66667 0.78034 1.00000
  Sn5 Sn 0.66667 0.33333 0.21966 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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