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Na4ZnSn

Alexandria ALEX

Alex-ID: agm005752099 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na4ZnSn
Alex-ID
agm005752099
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
344.06
ų
Cell a
5.4999
Å
Cell b
7.3705
Å
Cell c
9.1482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ZnSn
Na
8.00 · 66.7%
Zn
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-21.9401
eV
Raw total energy
-21.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
3.7058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1140_spg36

Decomposition

Na15Sn4 NaZn2 Na6ZnSn2

Computed at

2023-07-30 17:19:22.521793

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: agm005752099).

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 agm005752099
data_agm005752099
_cell_length_a     5.49987
_cell_length_b     7.37046
_cell_length_c     9.14822
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  111.90708
_cell_volume       344.05930
_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 0.03564 0.07129 0.81484 1.00000
  Na2 Na 0.96436 0.92871 0.31484 1.00000
  Na3 Na 0.54149 0.08299 0.05029 1.00000
  Na4 Na 0.45851 0.91701 0.55029 1.00000
  Na5 Na 0.20747 0.41494 0.50994 1.00000
  Na6 Na 0.79253 0.58506 0.00994 1.00000
  Na7 Na 0.30189 0.60378 0.83404 1.00000
  Na8 Na 0.69811 0.39622 0.33404 1.00000
  Zn1 Zn 0.34899 0.69798 0.22720 1.00000
  Zn2 Zn 0.65101 0.30202 0.72720 1.00000
  Sn1 Sn 0.16485 0.32969 0.13029 1.00000
  Sn2 Sn 0.83515 0.67031 0.63029 1.00000
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