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Na4Sr(SnSe3)2

Alexandria ALEX

Alex-ID: agm020097694 · Space group: C2 (#5)

Basic Information

Formula
Na4Sr(SnSe3)2
Alex-ID
agm020097694
Elements
4
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
374.68
ų
Cell a
7.3606
Å
Cell b
7.3606
Å
Cell c
8.3323
Å
α angle
81.68
°
β angle
98.32
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr(SnSe3)2
Na
4.00 · 30.8%
Sr
1.00 · 7.7%
Sn
2.00 · 15.4%
Se
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.0073
eV/atom
Corrected total energy
-49.0099
eV
Raw total energy
-49.0099
eV

Electronic Structure

Indirect band gap
1.7943
eV
Direct band gap
1.9862
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_16_spg5

Decomposition

SrSnSe2 Na4SnSe4

Computed at

2025-02-27 20:39:23

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: agm020097694).

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 agm020097694
data_agm020097694
_cell_length_a     7.36058
_cell_length_b     7.36058
_cell_length_c     8.33226
_cell_angle_alpha  81.68335
_cell_angle_beta   98.31665
_cell_angle_gamma  60.10477
_cell_volume       374.67912
_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 0.32532 0.32532 0.50000 1.00000
  Na2 Na 0.67501 0.67501 0.50000 1.00000
  Na3 Na 0.00016 0.00016 0.50000 1.00000
  Na4 Na 0.16674 0.16674 0.00000 1.00000
  Sr1 Sr 0.83451 0.83451 0.00000 1.00000
  Sn1 Sn 0.55633 0.44397 0.17347 1.00000
  Sn2 Sn 0.44397 0.55633 0.82653 1.00000
  Se1 Se 0.58745 0.07927 0.25859 1.00000
  Se2 Se 0.91872 0.41751 0.25902 1.00000
  Se3 Se 0.41751 0.91872 0.74098 1.00000
  Se4 Se 0.07927 0.58745 0.74141 1.00000
  Se5 Se 0.25149 0.74548 0.26364 1.00000
  Se6 Se 0.74548 0.25149 0.73636 1.00000
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