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Na3Zn2(SnSb2)2

Alexandria ALEX

Alex-ID: agm004488198 · Space group: P-3m1 (#164)

Basic Information

Formula
Na3Zn2(SnSb2)2
Alex-ID
agm004488198
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
321.66
ų
Cell a
4.4734
Å
Cell b
4.4734
Å
Cell c
18.5603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zn2(SnSb2)2
Na
3.00 · 27.3%
Zn
2.00 · 18.2%
Sn
2.00 · 18.2%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-33.2043
eV
Raw total energy
-33.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Na(SnSb)2 NaZnSb

Computed at

2022-06-18 02:37:12.954351

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: agm004488198).

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 agm004488198
data_agm004488198
_cell_length_a     4.47342
_cell_length_b     4.47342
_cell_length_c     18.56033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.65898
_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 0.75919 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.24081 1.00000
  Zn1 Zn 0.66667 0.33333 0.85661 1.00000
  Zn2 Zn 0.33333 0.66667 0.14339 1.00000
  Sn1 Sn 0.66667 0.33333 0.42327 1.00000
  Sn2 Sn 0.33333 0.66667 0.57673 1.00000
  Sb1 Sb 0.66667 0.33333 0.11886 1.00000
  Sb2 Sb 0.33333 0.66667 0.88114 1.00000
  Sb3 Sb 0.66667 0.33333 0.65535 1.00000
  Sb4 Sb 0.33333 0.66667 0.34465 1.00000
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