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Na(SrSn3)2

Alexandria ALEX

Alex-ID: agm005693097 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(SrSn3)2
Alex-ID
agm005693097
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
272.89
ų
Cell a
6.4910
Å
Cell b
6.9650
Å
Cell c
6.9687
Å
α angle
119.98
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SrSn3)2
Na
1.00 · 11.1%
Sr
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.3635
eV/atom
Corrected total energy
-31.9868
eV
Raw total energy
-31.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Na10SrSn12 Sr3Sn5 SrSn3

Computed at

2023-07-12 21:31:59.417855

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: agm005693097).

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 agm005693097
data_agm005693097
_cell_length_a     6.49103
_cell_length_b     6.96497
_cell_length_c     6.96870
_cell_angle_alpha  119.98238
_cell_angle_beta   89.98804
_cell_angle_gamma  90.00004
_cell_volume       272.89277
_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
  Sr1 Sr 0.16442 0.66657 0.33314 1.00000
  Sr2 Sr 0.83558 0.33343 0.66686 1.00000
  Sn1 Sn 0.66331 0.81509 0.18484 1.00000
  Sn2 Sn 0.66343 0.81488 0.62976 1.00000
  Sn3 Sn 0.66331 0.36975 0.18484 1.00000
  Sn4 Sn 0.33669 0.18491 0.81516 1.00000
  Sn5 Sn 0.33657 0.18512 0.37024 1.00000
  Sn6 Sn 0.33669 0.63025 0.81516 1.00000
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