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Na3Sm2TeSe6

Alexandria ALEX

Alex-ID: agm004635779 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sm2TeSe6
Alex-ID
agm004635779
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.49
ų
Cell a
7.3866
Å
Cell b
7.3866
Å
Cell c
7.4001
Å
α angle
99.15
°
β angle
99.15
°
γ angle
120.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm2TeSe6
Na
3.00 · 25.0%
Sm
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-1.1855
eV/atom
Corrected total energy
-51.7159
eV
Raw total energy
-51.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.0570
Total magnetisation
0.9887
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaTeSe2 NaSmSe2

Computed at

2022-06-28 00:41:42.754572

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: agm004635779).

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 agm004635779
data_agm004635779
_cell_length_a     7.38662
_cell_length_b     7.38662
_cell_length_c     7.40010
_cell_angle_alpha  99.15082
_cell_angle_beta   99.15082
_cell_angle_gamma  120.76535
_cell_volume       328.48894
_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 0.16090 0.83910 0.50000 1.00000
  Na2 Na 0.83910 0.16090 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.32979 0.67021 0.00000 1.00000
  Sm2 Sm 0.67021 0.32979 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91778 0.57893 0.75855 1.00000
  Se2 Se 0.75017 0.75017 0.22271 1.00000
  Se3 Se 0.08222 0.42107 0.24145 1.00000
  Se4 Se 0.57893 0.91778 0.75855 1.00000
  Se5 Se 0.24983 0.24983 0.77729 1.00000
  Se6 Se 0.42107 0.08222 0.24145 1.00000
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