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Na2Mg(SiS3)2

Alexandria ALEX

Alex-ID: agm011570100 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Na2Mg(SiS3)2
Alex-ID
agm011570100
Elements
4
Sites
22
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
520.73
ų
Cell a
13.1568
Å
Cell b
12.3095
Å
Cell c
7.0252
Å
α angle
80.76
°
β angle
67.44
°
γ angle
31.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg(SiS3)2
Na
4.00 · 18.2%
Mg
2.00 · 9.1%
Si
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.3537
eV/atom
Corrected total energy
-109.4692
eV
Raw total energy
-101.5077
eV

Electronic Structure

Indirect band gap
2.5146
eV
Direct band gap
2.5470
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_68_spg43

Decomposition

Mg2SiS4 Na2Si2S5 Na6Si2S7

Computed at

2025-02-27 20:16:54

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: agm011570100).

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 agm011570100
data_agm011570100
_cell_length_a     13.15683
_cell_length_b     12.30949
_cell_length_c     7.02521
_cell_angle_alpha  80.75878
_cell_angle_beta   67.43631
_cell_angle_gamma  31.80492
_cell_volume       520.73140
_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 0.32376 0.28441 0.86501 1.00000
  Na2 Na 0.52681 0.86501 0.28441 1.00000
  Na3 Na 0.38499 0.72319 0.92624 1.00000
  Na4 Na 0.96559 0.92624 0.72319 1.00000
  Mg1 Mg 0.93687 0.56313 0.56313 1.00000
  Mg2 Mg 0.68687 0.31313 0.31313 1.00000
  Si1 Si 0.96151 0.81899 0.32092 1.00000
  Si2 Si 0.89858 0.32092 0.81899 1.00000
  Si3 Si 0.92908 0.35142 0.28849 1.00000
  Si4 Si 0.43101 0.28849 0.35142 1.00000
  S1 S 0.80402 0.86685 0.63895 1.00000
  S2 S 0.69018 0.63895 0.86685 1.00000
  S3 S 0.61105 0.55982 0.44598 1.00000
  S4 S 0.38315 0.44598 0.55982 1.00000
  S5 S 0.29743 0.46307 0.12395 1.00000
  S6 S 0.11556 0.12395 0.46307 1.00000
  S7 S 0.12605 0.13444 0.95257 1.00000
  S8 S 0.78693 0.95257 0.13444 1.00000
  S9 S 0.01689 0.93900 0.30888 1.00000
  S10 S 0.73523 0.30888 0.93900 1.00000
  S11 S 0.94112 0.51477 0.23311 1.00000
  S12 S 0.31100 0.23311 0.51477 1.00000
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