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Na3Sm2(SiSe3)2

Alexandria ALEX

Alex-ID: agm005223355 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm2(SiSe3)2
Alex-ID
agm005223355
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.44
ų
Cell a
7.2870
Å
Cell b
7.2870
Å
Cell c
7.6853
Å
α angle
80.80
°
β angle
80.80
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm2(SiSe3)2
Na
3.00 · 23.1%
Sm
2.00 · 15.4%
Si
2.00 · 15.4%
Se
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-1.0281
eV/atom
Corrected total energy
-58.5591
eV
Raw total energy
-58.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2515
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D6_1_spg12

Decomposition

Na9Sm(SiSe3)4 NaSmSe2 Si SiSe2

Computed at

2023-05-06 13:42:39.947012

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: agm005223355).

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 agm005223355
data_agm005223355
_cell_length_a     7.28696
_cell_length_b     7.28696
_cell_length_c     7.68533
_cell_angle_alpha  80.80467
_cell_angle_beta   80.80467
_cell_angle_gamma  119.60210
_cell_volume       336.44174
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.33539 0.66461 0.00000 1.00000
  Na3 Na 0.66461 0.33539 0.00000 1.00000
  Sm1 Sm 0.16669 0.83331 0.50000 1.00000
  Sm2 Sm 0.83331 0.16669 0.50000 1.00000
  Si1 Si 0.44390 0.44390 0.66827 1.00000
  Si2 Si 0.55610 0.55610 0.33173 1.00000
  Se1 Se 0.76651 0.76651 0.73775 1.00000
  Se2 Se 0.23349 0.23349 0.26225 1.00000
  Se3 Se 0.42050 0.07779 0.73614 1.00000
  Se4 Se 0.57950 0.92221 0.26386 1.00000
  Se5 Se 0.92221 0.57950 0.26386 1.00000
  Se6 Se 0.07779 0.42050 0.73614 1.00000
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