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Na2Se4S5

Alexandria ALEX

Alex-ID: agm005665162 · Space group: P-1 (#2)

Basic Information

Formula
Na2Se4S5
Alex-ID
agm005665162
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.03
ų
Cell a
8.7834
Å
Cell b
6.6830
Å
Cell c
5.4606
Å
α angle
86.58
°
β angle
107.31
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Se4S5
Na
2.00 · 18.2%
Se
4.00 · 36.4%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.4967
eV/atom
Corrected total energy
-42.7012
eV
Raw total energy
-39.3839
eV

Electronic Structure

Indirect band gap
0.4243
eV
Direct band gap
0.5869
eV
DOS at Fermi level
0.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1020_spg2

Decomposition

NaS2 SeS7 Se

Computed at

2023-06-22 05:04:44.071139

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: agm005665162).

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 agm005665162
data_agm005665162
_cell_length_a     8.78335
_cell_length_b     6.68295
_cell_length_c     5.46056
_cell_angle_alpha  86.58425
_cell_angle_beta   107.30800
_cell_angle_gamma  88.08819
_cell_volume       305.03113
_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 0.68031 0.76021 0.41951 1.00000
  Na2 Na 0.31969 0.23979 0.58049 1.00000
  Se1 Se 0.43077 0.71380 0.71746 1.00000
  Se2 Se 0.56923 0.28620 0.28254 1.00000
  Se3 Se 0.83775 0.32241 0.50164 1.00000
  Se4 Se 0.16225 0.67759 0.49836 1.00000
  S1 S 0.86125 0.82782 0.97673 1.00000
  S2 S 0.13875 0.17218 0.02327 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.90944 0.23177 0.95265 1.00000
  S5 S 0.09056 0.76823 0.04735 1.00000
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