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Na5(SnSb2)2

Alexandria ALEX

Alex-ID: agm005674982 · Space group: C2/m (#12)

Basic Information

Formula
Na5(SnSb2)2
Alex-ID
agm005674982
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.03
ų
Cell a
4.8152
Å
Cell b
9.5272
Å
Cell c
7.8880
Å
α angle
93.22
°
β angle
107.75
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(SnSb2)2
Na
5.00 · 45.5%
Sn
2.00 · 18.2%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-33.6500
eV
Raw total energy
-33.6500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_797_spg12

Decomposition

Na5SnSb3 NaSnSb NaSb

Computed at

2023-06-24 08:03:26.666781

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: agm005674982).

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 agm005674982
data_agm005674982
_cell_length_a     4.81519
_cell_length_b     9.52717
_cell_length_c     7.88795
_cell_angle_alpha  93.22424
_cell_angle_beta   107.75031
_cell_angle_gamma  89.98516
_cell_volume       344.03395
_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 0.82800 0.45956 0.65600 1.00000
  Na2 Na 0.17200 0.54044 0.34400 1.00000
  Na3 Na 0.82756 0.06637 0.65512 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.17244 0.93363 0.34488 1.00000
  Sn1 Sn 0.47727 0.34569 0.95452 1.00000
  Sn2 Sn 0.52273 0.65431 0.04548 1.00000
  Sb1 Sb 0.28006 0.25456 0.56016 1.00000
  Sb2 Sb 0.92895 0.76779 0.85794 1.00000
  Sb3 Sb 0.71994 0.74544 0.43984 1.00000
  Sb4 Sb 0.07105 0.23221 0.14206 1.00000
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