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LaPm3(SmS2)4

Alexandria ALEX

Alex-ID: agm004729656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPm3(SmS2)4
Alex-ID
agm004729656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
372.36
ų
Cell a
8.0739
Å
Cell b
8.0770
Å
Cell c
8.0731
Å
α angle
119.98
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3(SmS2)4
La
1.00 · 6.3%
Pm
3.00 · 18.8%
Sm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-2.3723
eV/atom
Corrected total energy
-109.0503
eV
Raw total energy
-103.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmSm4S5 LaSmS2 Pm4SmS5

Computed at

2023-02-05 15:10:43.406631

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: agm004729656).

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 agm004729656
data_agm004729656
_cell_length_a     8.07388
_cell_length_b     8.07696
_cell_length_c     8.07306
_cell_angle_alpha  119.98017
_cell_angle_beta   120.00274
_cell_angle_gamma  90.00000
_cell_volume       372.36228
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25334 0.75502 0.00166 1.00000
  S2 S 0.25336 0.75502 0.50671 1.00000
  S3 S 0.24918 0.24752 0.49837 1.00000
  S4 S 0.74831 0.75502 0.00166 1.00000
  S5 S 0.25169 0.24498 0.99834 1.00000
  S6 S 0.75082 0.75248 0.50163 1.00000
  S7 S 0.74664 0.24498 0.49329 1.00000
  S8 S 0.74666 0.24498 0.99834 1.00000
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