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La3Sm(ThS3)2

Alexandria ALEX

Alex-ID: agm031204764 · Space group: C2/m (#12)

Basic Information

Formula
La3Sm(ThS3)2
Alex-ID
agm031204764
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.54
ų
Cell a
9.1674
Å
Cell b
9.1674
Å
Cell c
8.2068
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm(ThS3)2
La
3.00 · 25.0%
Sm
1.00 · 8.3%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-2.3616
eV/atom
Corrected total energy
-87.4547
eV
Raw total energy
-83.4739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
5.8089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

La3Th2S5 SmTh3S4 La3SmS4

Computed at

2025-03-13 01:56:59

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: agm031204764).

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 agm031204764
data_agm031204764
_cell_length_a     9.16745
_cell_length_b     9.16745
_cell_length_c     8.20677
_cell_angle_alpha  76.94562
_cell_angle_beta   103.05438
_cell_angle_gamma  154.33981
_cell_volume       290.54420
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83305 0.16695 0.16692 1.00000
  La3 La 0.16695 0.83305 0.83308 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83196 0.16804 0.66379 1.00000
  Th2 Th 0.16804 0.83196 0.33621 1.00000
  S1 S 0.33637 0.66363 0.91268 1.00000
  S2 S 0.66704 0.33296 0.58072 1.00000
  S3 S 0.66363 0.33637 0.08732 1.00000
  S4 S 0.00240 0.99760 0.24357 1.00000
  S5 S 0.99760 0.00240 0.75643 1.00000
  S6 S 0.33296 0.66704 0.41928 1.00000
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