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Sm2Dy3S4

Alexandria ALEX

Alex-ID: agm005689239 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2Dy3S4
Alex-ID
agm005689239
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
212.45
ų
Cell a
3.9080
Å
Cell b
3.9080
Å
Cell c
16.0629
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3S4
Sm
2.00 · 22.2%
Dy
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-2.0577
eV/atom
Corrected total energy
-58.2877
eV
Raw total energy
-55.6339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.2115
Total magnetisation
0.4880
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sm4DyS5 SmDy4S5 Dy

Computed at

2023-06-30 21:54:35.020194

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: agm005689239).

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 agm005689239
data_agm005689239
_cell_length_a     3.90804
_cell_length_b     3.90804
_cell_length_c     16.06294
_cell_angle_alpha  90.01073
_cell_angle_beta   89.98927
_cell_angle_gamma  120.00242
_cell_volume       212.45291
_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 0.66688 0.33312 0.79362 1.00000
  Sm2 Sm 0.33312 0.66688 0.20638 1.00000
  Dy1 Dy 0.66643 0.33357 0.40950 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.33357 0.66643 0.59050 1.00000
  S1 S 0.33344 0.66656 0.90146 1.00000
  S2 S 0.99974 0.00026 0.31103 1.00000
  S3 S 0.00026 0.99974 0.68897 1.00000
  S4 S 0.66656 0.33344 0.09854 1.00000
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