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Na4Sr(SiSe3)2

Alexandria ALEX

Alex-ID: agm020056447 · Space group: C2 (#5)

Basic Information

Formula
Na4Sr(SiSe3)2
Alex-ID
agm020056447
Elements
4
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
341.78
ų
Cell a
7.1688
Å
Cell b
7.1688
Å
Cell c
8.0389
Å
α angle
81.37
°
β angle
98.63
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr(SiSe3)2
Na
4.00 · 30.8%
Sr
1.00 · 7.7%
Si
2.00 · 15.4%
Se
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0904
eV/atom
Corrected total energy
-52.9302
eV
Raw total energy
-52.9302
eV

Electronic Structure

Indirect band gap
2.8248
eV
Direct band gap
3.0236
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_16_spg5

Decomposition

Na2Si2Se5 Na6Si2Se7 SrSe Si

Computed at

2024-12-31 11:39:57

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: agm020056447).

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 agm020056447
data_agm020056447
_cell_length_a     7.16878
_cell_length_b     7.16878
_cell_length_c     8.03889
_cell_angle_alpha  81.36571
_cell_angle_beta   98.63429
_cell_angle_gamma  60.12753
_cell_volume       341.77550
_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 0.33101 0.33101 0.50000 1.00000
  Na2 Na 0.66965 0.66965 0.50000 1.00000
  Na3 Na 0.99954 0.99954 0.50000 1.00000
  Na4 Na 0.16636 0.16636 0.00000 1.00000
  Sr1 Sr 0.83332 0.83332 0.00000 1.00000
  Si1 Si 0.44985 0.55039 0.84631 1.00000
  Si2 Si 0.55039 0.44985 0.15369 1.00000
  Se1 Se 0.72589 0.27740 0.75542 1.00000
  Se2 Se 0.27740 0.72589 0.24458 1.00000
  Se3 Se 0.11399 0.57872 0.75298 1.00000
  Se4 Se 0.41557 0.88894 0.75210 1.00000
  Se5 Se 0.88894 0.41557 0.24790 1.00000
  Se6 Se 0.57872 0.11399 0.24702 1.00000
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