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Dy4SiTe2Se

Alexandria ALEX

Alex-ID: agm035476992 · Space group: Imma (#74)

Basic Information

Formula
Dy4SiTe2Se
Alex-ID
agm035476992
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
431.45
ų
Cell a
8.4825
Å
Cell b
8.4825
Å
Cell c
8.4825
Å
α angle
120.49
°
β angle
119.53
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4SiTe2Se
Dy
8.00 · 50.0%
Si
2.00 · 12.5%
Te
4.00 · 25.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3673
eV/atom
Corrected total energy
-89.1002
eV
Raw total energy
-89.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
6.6207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Dy6SiTe3Se2 Dy6Si2Te3Se

Computed at

2025-02-28 19:49:02

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: agm035476992).

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 agm035476992
data_agm035476992
_cell_length_a     8.48250
_cell_length_b     8.48250
_cell_length_c     8.48250
_cell_angle_alpha  120.49118
_cell_angle_beta   119.53453
_cell_angle_gamma  89.97974
_cell_volume       431.45411
_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
  Dy1 Dy 0.76584 0.75150 0.48566 1.00000
  Dy2 Dy 0.76584 0.28018 0.01434 1.00000
  Dy3 Dy 0.23416 0.71982 0.98566 1.00000
  Dy4 Dy 0.23416 0.24850 0.51434 1.00000
  Dy5 Dy 0.77015 0.74381 0.02634 1.00000
  Dy6 Dy 0.21747 0.74381 0.47366 1.00000
  Dy7 Dy 0.78253 0.25619 0.52634 1.00000
  Dy8 Dy 0.22985 0.25619 0.97366 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
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