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La3Sm(YS3)2

Alexandria ALEX

Alex-ID: agm040323662 · Space group: C2/m (#12)

Basic Information

Formula
La3Sm(YS3)2
Alex-ID
agm040323662
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.02
ų
Cell a
9.0836
Å
Cell b
9.0836
Å
Cell c
8.1318
Å
α angle
76.40
°
β angle
103.60
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm(YS3)2
La
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.4273
eV/atom
Corrected total energy
-86.3245
eV
Raw total energy
-82.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
5.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La4YS5 LaSmS2 LaY4S5

Computed at

2025-01-25 07:42:49

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: agm040323662).

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 agm040323662
data_agm040323662
_cell_length_a     9.08363
_cell_length_b     9.08363
_cell_length_c     8.13181
_cell_angle_alpha  76.39741
_cell_angle_beta   103.60259
_cell_angle_gamma  154.33581
_cell_volume       282.01591
_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 0.00000 1.00000
  La2 La 0.16551 0.83449 0.33371 1.00000
  La3 La 0.83449 0.16551 0.66629 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.16654 0.83346 0.83285 1.00000
  Y2 Y 0.83346 0.16654 0.16715 1.00000
  S1 S 0.66507 0.33493 0.59595 1.00000
  S2 S 0.32896 0.67104 0.92708 1.00000
  S3 S 0.33493 0.66507 0.40405 1.00000
  S4 S 0.99496 0.00504 0.25435 1.00000
  S5 S 0.00504 0.99496 0.74565 1.00000
  S6 S 0.67104 0.32896 0.07292 1.00000
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