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Na3Zn2Si3

Alexandria ALEX

Alex-ID: agm009778166 · Space group: Cmcm (#63)

Basic Information

Formula
Na3Zn2Si3
Alex-ID
agm009778166
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
322.93
ų
Cell a
5.8041
Å
Cell b
5.8041
Å
Cell c
14.0610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zn2Si3
Na
6.00 · 37.5%
Zn
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.0703
eV/atom
Corrected total energy
-44.4398
eV
Raw total energy
-44.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1725_spg11

Decomposition

NaZn2 Na2ZnSi Si

Computed at

2024-03-31 05:07:08

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: agm009778166).

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 agm009778166
data_agm009778166
_cell_length_a     5.80410
_cell_length_b     5.80410
_cell_length_c     14.06102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.01933
_cell_volume       322.93381
_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 0.08337 0.91663 0.87790 1.00000
  Na2 Na 0.91663 0.08337 0.37790 1.00000
  Na3 Na 0.08337 0.91663 0.62210 1.00000
  Na4 Na 0.91663 0.08337 0.12210 1.00000
  Na5 Na 0.39188 0.60812 0.75000 1.00000
  Na6 Na 0.60812 0.39188 0.25000 1.00000
  Zn1 Zn 0.20535 0.79465 0.41126 1.00000
  Zn2 Zn 0.79465 0.20535 0.91126 1.00000
  Zn3 Zn 0.20535 0.79465 0.08874 1.00000
  Zn4 Zn 0.79465 0.20535 0.58874 1.00000
  Si1 Si 0.39817 0.60183 0.97144 1.00000
  Si2 Si 0.60183 0.39817 0.47144 1.00000
  Si3 Si 0.39817 0.60183 0.52856 1.00000
  Si4 Si 0.60183 0.39817 0.02856 1.00000
  Si5 Si 0.68943 0.31057 0.75000 1.00000
  Si6 Si 0.31057 0.68943 0.25000 1.00000
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