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Na2ZnSn5

Alexandria ALEX

Alex-ID: agm003469871 · Space group: I4mm (#107)

Basic Information

Formula
Na2ZnSn5
Alex-ID
agm003469871
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
203.47
ų
Cell a
6.5496
Å
Cell b
6.5485
Å
Cell c
6.6294
Å
α angle
119.60
°
β angle
119.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnSn5
Na
2.00 · 25.0%
Zn
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-24.4715
eV
Raw total energy
-24.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.0281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

NaZn11 Na5(ZnSn5)2 Sn

Computed at

2022-05-02 17:45:44.602758

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: agm003469871).

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 agm003469871
data_agm003469871
_cell_length_a     6.54958
_cell_length_b     6.54852
_cell_length_c     6.62944
_cell_angle_alpha  119.59785
_cell_angle_beta   119.60062
_cell_angle_gamma  89.99896
_cell_volume       203.46993
_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 0.22281 0.72188 0.44561 1.00000
  Na2 Na 0.72273 0.22298 0.44548 1.00000
  Zn1 Zn 0.21529 0.21534 0.43059 1.00000
  Sn1 Sn 0.72110 0.22376 0.94484 1.00000
  Sn2 Sn 0.22373 0.22374 0.94482 1.00000
  Sn3 Sn 0.72221 0.72211 0.94619 1.00000
  Sn4 Sn 0.22398 0.72210 0.94617 1.00000
  Sn5 Sn 0.72515 0.72510 0.45032 1.00000
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