Navigation

HEAS Data Platform · Materials Science Database

Na3Sm2SnSe6

Alexandria ALEX

Alex-ID: agm004635119 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm2SnSe6
Alex-ID
agm004635119
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.76
ų
Cell a
7.2933
Å
Cell b
7.2933
Å
Cell c
7.4174
Å
α angle
99.45
°
β angle
99.45
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm2SnSe6
Na
3.00 · 25.0%
Sm
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.3356
eV/atom
Corrected total energy
-54.3776
eV
Raw total energy
-54.3776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2SnSe3 NaSn4Se5 NaSmSe2

Computed at

2022-07-02 03:46:23.780497

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: agm004635119).

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 agm004635119
data_agm004635119
_cell_length_a     7.29333
_cell_length_b     7.29333
_cell_length_c     7.41741
_cell_angle_alpha  99.44972
_cell_angle_beta   99.44972
_cell_angle_gamma  119.99551
_cell_volume       322.76295
_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 0.16392 0.83608 0.50000 1.00000
  Na2 Na 0.83608 0.16392 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33312 0.66688 0.00000 1.00000
  Sm2 Sm 0.66688 0.33312 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92205 0.59380 0.76717 1.00000
  Se2 Se 0.74853 0.74853 0.23118 1.00000
  Se3 Se 0.07795 0.40620 0.23283 1.00000
  Se4 Se 0.59380 0.92205 0.76717 1.00000
  Se5 Se 0.25147 0.25147 0.76882 1.00000
  Se6 Se 0.40620 0.07795 0.23283 1.00000
Get direct link