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LaPr(SmS2)4

Alexandria ALEX

Alex-ID: agm004920522 · Space group: R3m (#160)

Basic Information

Formula
LaPr(SmS2)4
Alex-ID
agm004920522
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
406.03
ų
Cell a
8.2947
Å
Cell b
8.2947
Å
Cell c
8.3288
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(SmS2)4
La
1.00 · 7.1%
Pr
1.00 · 7.1%
Sm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-2.3115
eV/atom
Corrected total energy
-93.9867
eV
Raw total energy
-88.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

PrSmS3 LaSmS3 Sm5S6 Pr2(SmS2)3

Computed at

2022-07-02 16:13:41.082881

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: agm004920522).

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 agm004920522
data_agm004920522
_cell_length_a     8.29469
_cell_length_b     8.29469
_cell_length_c     8.32880
_cell_angle_alpha  60.13536
_cell_angle_beta   60.13536
_cell_angle_gamma  60.00000
_cell_volume       406.02544
_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 0.37432 0.37432 0.87703 1.00000
  Pr1 Pr 0.99924 0.99924 0.00227 1.00000
  Sm1 Sm 0.62557 0.62557 0.12328 1.00000
  Sm2 Sm 0.99927 0.50241 0.49905 1.00000
  Sm3 Sm 0.50241 0.99927 0.49905 1.00000
  Sm4 Sm 0.99927 0.99927 0.49905 1.00000
  S1 S 0.24315 0.77951 0.73420 1.00000
  S2 S 0.77951 0.24315 0.73420 1.00000
  S3 S 0.24315 0.24315 0.73420 1.00000
  S4 S 0.23899 0.23899 0.28302 1.00000
  S5 S 0.75325 0.23105 0.26245 1.00000
  S6 S 0.23105 0.75325 0.26245 1.00000
  S7 S 0.75325 0.75325 0.26245 1.00000
  S8 S 0.75757 0.75757 0.72728 1.00000
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