Na2Cd(SiS3)2

Alexandria ALEX

Alex-ID: agm011588674 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Na2Cd(SiS3)2

Alex-ID

agm011588674

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

530.38

Å³

Cell a

7.3007

Cell b

7.3007

Cell c

11.5282

α angle

85.32

β angle

85.32

γ angle

119.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Cd(SiS3)2

4.00 · 18.2%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0054

eV/atom

Formation energy

-1.2246

eV/atom

Corrected total energy

-105.2863

Raw total energy

-97.3248

Electronic Structure

Indirect band gap

2.9235

Direct band gap

2.9235

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6_90_spg9

Decomposition

Na2Si2S5 CdS

Computed at

2024-09-30 14:11:13.767423

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: agm011588674).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011588674
data_agm011588674
_cell_length_a     7.30066
_cell_length_b     7.30066
_cell_length_c     11.52820
_cell_angle_alpha  85.32349
_cell_angle_beta   85.32349
_cell_angle_gamma  119.00917
_cell_volume       530.38099
_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 0.84334 0.25181 0.02876 1.00000
  Na2 Na 0.25181 0.84334 0.52876 1.00000
  Na3 Na 0.63166 0.66199 0.89105 1.00000
  Na4 Na 0.66199 0.63166 0.39105 1.00000
  Cd1 Cd 0.23828 0.73640 0.17887 1.00000
  Cd2 Cd 0.73640 0.23828 0.67887 1.00000
  Si1 Si 0.31969 0.27225 0.15526 1.00000
  Si2 Si 0.27225 0.31969 0.65526 1.00000
  Si3 Si 0.25152 0.98240 0.90502 1.00000
  Si4 Si 0.98240 0.25152 0.40502 1.00000
  S1 S 0.01777 0.70381 0.01125 1.00000
  S2 S 0.70381 0.01777 0.51125 1.00000
  S3 S 0.50013 0.59876 0.16294 1.00000
  S4 S 0.59876 0.50013 0.66294 1.00000
  S5 S 0.48283 0.11928 0.20911 1.00000
  S6 S 0.11928 0.48283 0.70911 1.00000
  S7 S 0.12194 0.98919 0.74172 1.00000
  S8 S 0.98919 0.12194 0.24172 1.00000
  S9 S 0.55403 0.00826 0.87941 1.00000
  S10 S 0.00826 0.55403 0.37941 1.00000
  S11 S 0.25831 0.25828 0.97183 1.00000
  S12 S 0.25828 0.25831 0.47183 1.00000

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