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Na3(SnSb2)2

Alexandria ALEX

Alex-ID: agm005695034 · Space group: C2/c (#15)

Basic Information

Formula
Na3(SnSb2)2
Alex-ID
agm005695034
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
549.92
ų
Cell a
6.9318
Å
Cell b
9.0926
Å
Cell c
9.0925
Å
α angle
75.36
°
β angle
95.81
°
γ angle
95.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(SnSb2)2
Na
6.00 · 33.3%
Sn
4.00 · 22.2%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-59.3490
eV
Raw total energy
-59.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_617_spg15

Decomposition

NaSnSb Sb NaSb

Computed at

2023-06-27 12:32:42.258866

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: agm005695034).

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 agm005695034
data_agm005695034
_cell_length_a     6.93183
_cell_length_b     9.09256
_cell_length_c     9.09254
_cell_angle_alpha  75.35896
_cell_angle_beta   95.81115
_cell_angle_gamma  95.81136
_cell_volume       549.92017
_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 0.09720 0.01966 0.68843 1.00000
  Na2 Na 0.40280 0.31157 0.98034 1.00000
  Na3 Na 0.90280 0.98034 0.31157 1.00000
  Na4 Na 0.59720 0.68843 0.01966 1.00000
  Na5 Na 0.25000 0.41877 0.58123 1.00000
  Na6 Na 0.75000 0.58123 0.41877 1.00000
  Sn1 Sn 0.64279 0.85253 0.63792 1.00000
  Sn2 Sn 0.85721 0.36208 0.14746 1.00000
  Sn3 Sn 0.35721 0.14747 0.36208 1.00000
  Sn4 Sn 0.14279 0.63792 0.85254 1.00000
  Sb1 Sb 0.55780 0.06288 0.83447 1.00000
  Sb2 Sb 0.94220 0.16553 0.93712 1.00000
  Sb3 Sb 0.44220 0.93712 0.16553 1.00000
  Sb4 Sb 0.05780 0.83447 0.06288 1.00000
  Sb5 Sb 0.24214 0.78390 0.52928 1.00000
  Sb6 Sb 0.25786 0.47072 0.21610 1.00000
  Sb7 Sb 0.75786 0.21610 0.47072 1.00000
  Sb8 Sb 0.74214 0.52928 0.78390 1.00000
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