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Na(Ag3Sn2)2

Alexandria ALEX

Alex-ID: agm003661638 · Space group: I-42m (#121)

Basic Information

Formula
Na(Ag3Sn2)2
Alex-ID
agm003661638
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
262.47
ų
Cell a
7.2571
Å
Cell b
7.2571
Å
Cell c
7.2571
Å
α angle
86.91
°
β angle
121.80
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ag3Sn2)2
Na
1.00 · 9.1%
Ag
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-33.7239
eV
Raw total energy
-33.7239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

NaAgSn2 Ag3Sn Sn

Computed at

2022-04-28 09:27:19.555643

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: agm003661638).

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 agm003661638
data_agm003661638
_cell_length_a     7.25706
_cell_length_b     7.25706
_cell_length_c     7.25706
_cell_angle_alpha  86.90568
_cell_angle_beta   121.80230
_cell_angle_gamma  121.80230
_cell_volume       262.47222
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.75469 0.43212 1.00000
  Ag2 Ag 0.00000 0.43212 0.75469 1.00000
  Ag3 Ag 0.67743 0.24531 0.24531 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.32257 0.56788 0.56788 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.10212 0.55069 1.00000
  Sn2 Sn 0.55143 0.44931 0.44931 1.00000
  Sn3 Sn 0.00000 0.55069 0.10212 1.00000
  Sn4 Sn 0.44857 0.89788 0.89788 1.00000
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