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Na3AgSn3

Alexandria ALEX

Alex-ID: agm005962980 · Space group: C2/m (#12)

Basic Information

Formula
Na3AgSn3
Alex-ID
agm005962980
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.38
ų
Cell a
5.9861
Å
Cell b
5.9861
Å
Cell c
11.4104
Å
α angle
93.51
°
β angle
93.51
°
γ angle
109.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AgSn3
Na
6.00 · 42.9%
Ag
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-39.0283
eV
Raw total energy
-39.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
6.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_338_spg12

Decomposition

Na10Ag13Sn4 Na3(AgSn2)2 NaSn

Computed at

2023-08-06 08:44:16.146309

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: agm005962980).

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 agm005962980
data_agm005962980
_cell_length_a     5.98607
_cell_length_b     5.98607
_cell_length_c     11.41044
_cell_angle_alpha  93.51451
_cell_angle_beta   93.51451
_cell_angle_gamma  109.02216
_cell_volume       384.38179
_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 0.48440 0.48440 0.65175 1.00000
  Na2 Na 0.17893 0.82107 0.50000 1.00000
  Na3 Na 0.82107 0.17893 0.50000 1.00000
  Na4 Na 0.28479 0.71521 0.00000 1.00000
  Na5 Na 0.71521 0.28479 1.00000 1.00000
  Na6 Na 0.51560 0.51560 0.34825 1.00000
  Ag1 Ag 0.21125 0.21125 0.09985 1.00000
  Ag2 Ag 0.78875 0.78875 0.90015 1.00000
  Sn1 Sn 0.18179 0.18179 0.84852 1.00000
  Sn2 Sn 0.44809 0.98943 0.26104 1.00000
  Sn3 Sn 0.98943 0.44809 0.26104 1.00000
  Sn4 Sn 0.55191 0.01057 0.73896 1.00000
  Sn5 Sn 0.01057 0.55191 0.73896 1.00000
  Sn6 Sn 0.81821 0.81821 0.15148 1.00000
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