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Na6Ag2Sn

Alexandria ALEX

Alex-ID: agm003484440 · Space group: P2_1/c (#14)

Basic Information

Formula
Na6Ag2Sn
Alex-ID
agm003484440
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
513.92
ų
Cell a
6.1415
Å
Cell b
10.9086
Å
Cell c
9.3874
Å
α angle
90.00
°
β angle
54.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Ag2Sn
Na
12.00 · 66.7%
Ag
4.00 · 22.2%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-36.3919
eV
Raw total energy
-36.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.4813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1462_spg14

Decomposition

Na15Sn4 NaAg2 Na

Computed at

2022-02-28 17:44:54.719239

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: agm003484440).

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 agm003484440
data_agm003484440
_cell_length_a     6.14150
_cell_length_b     10.90856
_cell_length_c     9.38745
_cell_angle_alpha  90.00000
_cell_angle_beta   54.80200
_cell_angle_gamma  90.00000
_cell_volume       513.92434
_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 0.05449 0.05992 0.14096 1.00000
  Na2 Na 0.82489 0.70146 0.64944 1.00000
  Na3 Na 0.07214 0.65107 0.93746 1.00000
  Na4 Na 0.42786 0.15107 0.56254 1.00000
  Na5 Na 0.67511 0.20146 0.85056 1.00000
  Na6 Na 0.44551 0.55992 0.35904 1.00000
  Na7 Na 0.94551 0.94008 0.85904 1.00000
  Na8 Na 0.17511 0.29854 0.35056 1.00000
  Na9 Na 0.92786 0.34893 0.06254 1.00000
  Na10 Na 0.57214 0.84893 0.43746 1.00000
  Na11 Na 0.32489 0.79854 0.14944 1.00000
  Na12 Na 0.55449 0.44008 0.64096 1.00000
  Ag1 Ag 0.01168 0.43748 0.70369 1.00000
  Ag2 Ag 0.48832 0.93748 0.79631 1.00000
  Ag3 Ag 0.51168 0.06252 0.20369 1.00000
  Ag4 Ag 0.98832 0.56252 0.29631 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
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