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Na2Zn3Ag

Alexandria ALEX

Alex-ID: agm005683089 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Zn3Ag
Alex-ID
agm005683089
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.35
ų
Cell a
5.4521
Å
Cell b
5.4521
Å
Cell c
5.5509
Å
α angle
89.65
°
β angle
119.96
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn3Ag
Na
2.00 · 33.3%
Zn
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0585
eV/atom
Corrected total energy
-9.6749
eV
Raw total energy
-9.6749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Na2Zn3Ag

Computed at

2023-08-22 20:53:20.973238

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: agm005683089).

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 agm005683089
data_agm005683089
_cell_length_a     5.45213
_cell_length_b     5.45213
_cell_length_c     5.55088
_cell_angle_alpha  89.65128
_cell_angle_beta   119.96230
_cell_angle_gamma  119.84938
_cell_volume       117.35393
_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 0.74996 0.37534 0.12529 1.00000
  Na2 Na 0.25004 0.62466 0.87471 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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