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Na4LaSm3Se8

Alexandria ALEX

Alex-ID: agm043884366 · Space group: R-3m (#166)

Basic Information

Formula
Na4LaSm3Se8
Alex-ID
agm043884366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.23
ų
Cell a
8.5636
Å
Cell b
8.5636
Å
Cell c
8.5636
Å
α angle
59.82
°
β angle
59.82
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LaSm3Se8
Na
4.00 · 25.0%
La
1.00 · 6.3%
Sm
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.7043
eV/atom
Corrected total energy
-79.5684
eV
Raw total energy
-79.5684
eV

Electronic Structure

Indirect band gap
1.9080
eV
Direct band gap
1.9080
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaLaSe2 NaSmSe2

Computed at

2024-08-24 23:45:59.756226

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: agm043884366).

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 agm043884366
data_agm043884366
_cell_length_a     8.56364
_cell_length_b     8.56364
_cell_length_c     8.56364
_cell_angle_alpha  59.81640
_cell_angle_beta   59.81640
_cell_angle_gamma  59.81640
_cell_volume       442.22814
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75200 0.26082 0.75200 1.00000
  Se2 Se 0.75200 0.75200 0.26082 1.00000
  Se3 Se 0.74441 0.74441 0.74441 1.00000
  Se4 Se 0.26082 0.75200 0.75200 1.00000
  Se5 Se 0.73918 0.24800 0.24800 1.00000
  Se6 Se 0.25559 0.25559 0.25559 1.00000
  Se7 Se 0.24800 0.24800 0.73918 1.00000
  Se8 Se 0.24800 0.73918 0.24800 1.00000
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