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Na2Li(SmS2)3

Alexandria ALEX

Alex-ID: agm040283385 · Space group: C2/m (#12)

Basic Information

Formula
Na2Li(SmS2)3
Alex-ID
agm040283385
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.74
ų
Cell a
7.0306
Å
Cell b
7.0306
Å
Cell c
6.9424
Å
α angle
80.28
°
β angle
80.28
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li(SmS2)3
Na
2.00 · 16.7%
Li
1.00 · 8.3%
Sm
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.1351
eV/atom
Corrected total energy
-69.1084
eV
Raw total energy
-65.1277
eV

Electronic Structure

Indirect band gap
2.2504
eV
Direct band gap
2.4564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NaSmS2 LiSmS2

Computed at

2024-11-07 21:27:55.962779

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: agm040283385).

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 agm040283385
data_agm040283385
_cell_length_a     7.03065
_cell_length_b     7.03065
_cell_length_c     6.94237
_cell_angle_alpha  80.27635
_cell_angle_beta   80.27635
_cell_angle_gamma  119.99374
_cell_volume       279.73932
_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 0.66641 0.33359 0.00000 1.00000
  Na2 Na 0.33359 0.66641 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83308 0.16692 0.50000 1.00000
  Sm2 Sm 0.16692 0.83308 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.58407 0.91274 0.26205 1.00000
  S2 S 0.75873 0.75873 0.73789 1.00000
  S3 S 0.41593 0.08726 0.73795 1.00000
  S4 S 0.91274 0.58407 0.26205 1.00000
  S5 S 0.24127 0.24127 0.26211 1.00000
  S6 S 0.08726 0.41593 0.73795 1.00000
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