Navigation

HEAS Data Platform · Materials Science Database

SmDyTe2S

Alexandria ALEX

Alex-ID: agm025014381 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmDyTe2S
Alex-ID
agm025014381
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.93
ų
Cell a
7.2672
Å
Cell b
7.2672
Å
Cell c
9.9109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyTe2S
Sm
2.00 · 20.0%
Dy
2.00 · 20.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.7821
eV/atom
Corrected total energy
-57.2969
eV
Raw total energy
-55.9700
eV

Electronic Structure

Indirect band gap
0.0829
eV
Direct band gap
0.6895
eV
DOS at Fermi level
0.1494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

Dy2TeS2 Sm2Te3

Computed at

2025-03-13 02:06:12

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: agm025014381).

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 agm025014381
data_agm025014381
_cell_length_a     7.26715
_cell_length_b     7.26715
_cell_length_c     9.91088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.83502
_cell_volume       293.93476
_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 0.22172 0.77828 0.75000 1.00000
  Sm2 Sm 0.77828 0.22172 0.25000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.85076 0.14924 0.56639 1.00000
  Te2 Te 0.14924 0.85076 0.43361 1.00000
  Te3 Te 0.14924 0.85076 0.06639 1.00000
  Te4 Te 0.85076 0.14924 0.93361 1.00000
  S1 S 0.58753 0.41247 0.75000 1.00000
  S2 S 0.41247 0.58753 0.25000 1.00000
Get direct link