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Na3(ZnSn)4

Alexandria ALEX

Alex-ID: agm003378083 · Space group: Immm (#71)

Basic Information

Formula
Na3(ZnSn)4
Alex-ID
agm003378083
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.16
ų
Cell a
4.7078
Å
Cell b
7.2374
Å
Cell c
8.8225
Å
α angle
114.22
°
β angle
105.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(ZnSn)4
Na
3.00 · 27.3%
Zn
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.0902
eV/atom
Corrected total energy
-26.0733
eV
Raw total energy
-26.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

NaZn11 Na5(ZnSn5)2 NaSn

Computed at

2022-02-09 04:40:44.787587

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: agm003378083).

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 agm003378083
data_agm003378083
_cell_length_a     4.70784
_cell_length_b     7.23742
_cell_length_c     8.82253
_cell_angle_alpha  114.21529
_cell_angle_beta   105.47440
_cell_angle_gamma  90.00000
_cell_volume       262.16241
_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 0.12360 0.12360 0.24721 1.00000
  Na2 Na 0.87640 0.87640 0.75279 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33366 0.14780 0.66731 1.00000
  Zn2 Zn 0.66634 0.48049 0.33269 1.00000
  Zn3 Zn 0.66634 0.85220 0.33269 1.00000
  Zn4 Zn 0.33366 0.51951 0.66731 1.00000
  Sn1 Sn 0.22433 0.72433 0.44866 1.00000
  Sn2 Sn 0.77567 0.27567 0.55134 1.00000
  Sn3 Sn 0.50000 0.80471 0.00000 1.00000
  Sn4 Sn 0.50000 0.19529 0.00000 1.00000
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