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Sm2Y3S4

Alexandria ALEX

Alex-ID: agm005688331 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2Y3S4
Alex-ID
agm005688331
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
213.52
ų
Cell a
3.9187
Å
Cell b
3.9187
Å
Cell c
16.0561
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y3S4
Sm
2.00 · 22.2%
Y
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.0725
eV/atom
Corrected total energy
-63.9981
eV
Raw total energy
-61.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.3306
Total magnetisation
0.3771
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sm4YS5 Y4S3 SmY8

Computed at

2023-06-30 21:57:32.558634

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: agm005688331).

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 agm005688331
data_agm005688331
_cell_length_a     3.91868
_cell_length_b     3.91868
_cell_length_c     16.05612
_cell_angle_alpha  90.01405
_cell_angle_beta   89.98593
_cell_angle_gamma  120.00445
_cell_volume       213.51613
_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 0.66695 0.33305 0.79348 1.00000
  Sm2 Sm 0.33305 0.66695 0.20652 1.00000
  Y1 Y 0.66633 0.33367 0.40914 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33367 0.66633 0.59086 1.00000
  S1 S 0.33348 0.66652 0.90095 1.00000
  S2 S 0.99965 0.00035 0.31069 1.00000
  S3 S 0.00035 0.99965 0.68931 1.00000
  S4 S 0.66652 0.33348 0.09905 1.00000
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