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Na2ZnSn3

Alexandria ALEX

Alex-ID: agm005682622 · Space group: Cm (#8)

Basic Information

Formula
Na2ZnSn3
Alex-ID
agm005682622
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.09
ų
Cell a
4.9610
Å
Cell b
6.2870
Å
Cell c
6.1473
Å
α angle
79.06
°
β angle
66.20
°
γ angle
66.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnSn3
Na
2.00 · 33.3%
Zn
1.00 · 16.7%
Sn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-16.7983
eV
Raw total energy
-16.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
1.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

NaZn11 Na5(ZnSn5)2 NaSn

Computed at

2023-08-22 21:06:58.209171

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: agm005682622).

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 agm005682622
data_agm005682622
_cell_length_a     4.96100
_cell_length_b     6.28697
_cell_length_c     6.14729
_cell_angle_alpha  79.05588
_cell_angle_beta   66.20214
_cell_angle_gamma  66.76234
_cell_volume       161.09130
_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 0.55866 0.18156 0.70112 1.00000
  Na2 Na 0.43152 0.81966 0.31729 1.00000
  Zn1 Zn 0.17253 0.39939 0.25555 1.00000
  Sn1 Sn 0.85825 0.58960 0.69390 1.00000
  Sn2 Sn 0.82491 0.24077 0.10941 1.00000
  Sn3 Sn 0.15412 0.76902 0.92274 1.00000
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