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SmDyTeSe2

Alexandria ALEX

Alex-ID: agm005015335 · Space group: I4mm (#107)

Basic Information

Formula
SmDyTeSe2
Alex-ID
agm005015335
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
153.79
ų
Cell a
4.6555
Å
Cell b
4.6555
Å
Cell c
7.8222
Å
α angle
107.31
°
β angle
107.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyTeSe2
Sm
1.00 · 20.0%
Dy
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
-1.3489
eV/atom
Corrected total energy
-26.1947
eV
Raw total energy
-26.1947
eV

Electronic Structure

Indirect band gap
0.2305
eV
Direct band gap
0.5943
eV
DOS at Fermi level
0.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sm2Te3 Sm2Se3 Dy2Se3

Computed at

2022-08-04 16:44:57.218865

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: agm005015335).

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 agm005015335
data_agm005015335
_cell_length_a     4.65552
_cell_length_b     4.65552
_cell_length_c     7.82222
_cell_angle_alpha  107.31249
_cell_angle_beta   107.31249
_cell_angle_gamma  90.00000
_cell_volume       153.79318
_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 0.13646 0.13646 0.27293 1.00000
  Dy1 Dy 0.85838 0.85838 0.71675 1.00000
  Te1 Te 0.50118 0.50118 0.00235 1.00000
  Se1 Se 0.75199 0.25199 0.50399 1.00000
  Se2 Se 0.25199 0.75199 0.50399 1.00000
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