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NaAgSn3

Alexandria ALEX

Alex-ID: agm005778953 · Space group: I4mm (#107)

Basic Information

Formula
NaAgSn3
Alex-ID
agm005778953
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
140.91
ų
Cell a
4.7557
Å
Cell b
4.7557
Å
Cell c
7.0823
Å
α angle
109.65
°
β angle
109.65
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgSn3
Na
1.00 · 20.0%
Ag
1.00 · 20.0%
Sn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-16.6213
eV
Raw total energy
-16.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.2115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

NaAgSn2 Sn

Computed at

2023-07-04 18:49:18.783495

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: agm005778953).

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 agm005778953
data_agm005778953
_cell_length_a     4.75573
_cell_length_b     4.75573
_cell_length_c     7.08231
_cell_angle_alpha  109.65225
_cell_angle_beta   109.65225
_cell_angle_gamma  89.99341
_cell_volume       140.90539
_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 0.38740 0.38740 0.77818 1.00000
  Ag1 Ag 0.78817 0.78817 0.57412 1.00000
  Sn1 Sn 0.65788 0.15846 0.31557 1.00000
  Sn2 Sn 0.15846 0.65788 0.31557 1.00000
  Sn3 Sn 0.00506 0.00506 0.01049 1.00000
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