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Sm3(ThS4)2

Alexandria ALEX

Alex-ID: agm005641076 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3(ThS4)2
Alex-ID
agm005641076
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.04
ų
Cell a
4.7109
Å
Cell b
9.7540
Å
Cell c
8.3752
Å
α angle
125.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ThS4)2
Sm
3.00 · 23.1%
Th
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-2.3048
eV/atom
Corrected total energy
-91.9974
eV
Raw total energy
-86.6897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
3.4732
Total magnetisation
0.2742
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Sm5S6 Sm2S3 ThS2

Computed at

2023-06-16 11:23:43.429206

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: agm005641076).

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 agm005641076
data_agm005641076
_cell_length_a     4.71089
_cell_length_b     9.75401
_cell_length_c     8.37522
_cell_angle_alpha  125.56847
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00001
_cell_volume       313.03913
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.28257 0.00004 1.00000
  Sm3 Sm 1.00000 0.71743 0.99996 1.00000
  Th1 Th 0.50000 0.25821 0.51647 1.00000
  Th2 Th 0.50000 0.74179 0.48353 1.00000
  S1 S 0.00000 0.62804 0.25629 1.00000
  S2 S 1.00000 0.37196 0.74371 1.00000
  S3 S 1.00000 0.12191 0.24395 1.00000
  S4 S 0.00000 0.87809 0.75605 1.00000
  S5 S 0.50000 0.63145 0.75056 1.00000
  S6 S 0.50000 0.11914 0.75059 1.00000
  S7 S 0.50000 0.88086 0.24941 1.00000
  S8 S 0.50000 0.36855 0.24944 1.00000
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