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LaPr4Sm3S8

Alexandria ALEX

Alex-ID: agm004729633 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPr4Sm3S8
Alex-ID
agm004729633
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
383.43
ų
Cell a
8.1491
Å
Cell b
8.1600
Å
Cell c
8.1489
Å
α angle
119.95
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr4Sm3S8
La
1.00 · 6.3%
Pr
4.00 · 25.0%
Sm
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-2.3670
eV/atom
Corrected total energy
-109.1258
eV
Raw total energy
-103.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr3SmS4 PrSm4S5 LaPr2S3

Computed at

2023-02-05 16:16:30.398024

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: agm004729633).

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 agm004729633
data_agm004729633
_cell_length_a     8.14915
_cell_length_b     8.16001
_cell_length_c     8.14895
_cell_angle_alpha  119.95387
_cell_angle_beta   120.00082
_cell_angle_gamma  90.00000
_cell_volume       383.43030
_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 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25031 0.74396 0.99363 1.00000
  S2 S 0.25031 0.74395 0.50063 1.00000
  S3 S 0.25312 0.25935 0.50625 1.00000
  S4 S 0.74332 0.74396 0.99363 1.00000
  S5 S 0.25668 0.25604 0.00637 1.00000
  S6 S 0.74688 0.74065 0.49375 1.00000
  S7 S 0.74969 0.25605 0.49937 1.00000
  S8 S 0.74969 0.25604 0.00637 1.00000
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