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Na4LaSm3S8

Alexandria ALEX

Alex-ID: agm044131673 · Space group: R-3m (#166)

Basic Information

Formula
Na4LaSm3S8
Alex-ID
agm044131673
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.22
ų
Cell a
8.2006
Å
Cell b
8.2006
Å
Cell c
8.2006
Å
α angle
60.26
°
β angle
60.26
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LaSm3S8
Na
4.00 · 25.0%
La
1.00 · 6.3%
Sm
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.1547
eV/atom
Corrected total energy
-91.8691
eV
Raw total energy
-86.5614
eV

Electronic Structure

Indirect band gap
2.3263
eV
Direct band gap
2.3263
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaLaS2 NaSmS2

Computed at

2024-08-24 23:46:01.548177

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: agm044131673).

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 agm044131673
data_agm044131673
_cell_length_a     8.20055
_cell_length_b     8.20055
_cell_length_c     8.20055
_cell_angle_alpha  60.25620
_cell_angle_beta   60.25620
_cell_angle_gamma  60.25620
_cell_volume       392.21605
_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 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  S1 S 0.74708 0.74708 0.23797 1.00000
  S2 S 0.74708 0.23797 0.74708 1.00000
  S3 S 0.75651 0.75651 0.75651 1.00000
  S4 S 0.23797 0.74708 0.74708 1.00000
  S5 S 0.76203 0.25292 0.25292 1.00000
  S6 S 0.24349 0.24349 0.24349 1.00000
  S7 S 0.25292 0.76203 0.25292 1.00000
  S8 S 0.25292 0.25292 0.76203 1.00000
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