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Dy5(SiTe)2

Alexandria ALEX

Alex-ID: agm005563751 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Dy5(SiTe)2
Alex-ID
agm005563751
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
461.74
ų
Cell a
7.7711
Å
Cell b
7.8148
Å
Cell c
8.5385
Å
α angle
90.00
°
β angle
62.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(SiTe)2
Dy
10.00 · 55.6%
Si
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.0045
eV/atom
Corrected total energy
-98.3776
eV
Raw total energy
-98.3776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4633
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Dy5Si3 Dy3SiTe2 Dy

Computed at

2023-06-03 09:32:02.259629

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: agm005563751).

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 agm005563751
data_agm005563751
_cell_length_a     7.77112
_cell_length_b     7.81480
_cell_length_c     8.53849
_cell_angle_alpha  90.00000
_cell_angle_beta   62.93095
_cell_angle_gamma  90.00000
_cell_volume       461.73846
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.45939 0.16565 0.75176 1.00000
  Dy4 Dy 0.78885 0.83435 0.75176 1.00000
  Dy5 Dy 0.28885 0.66565 0.75176 1.00000
  Dy6 Dy 0.95939 0.33435 0.75176 1.00000
  Dy7 Dy 0.54061 0.83435 0.24824 1.00000
  Dy8 Dy 0.21115 0.16565 0.24824 1.00000
  Dy9 Dy 0.71115 0.33435 0.24824 1.00000
  Dy10 Dy 0.04061 0.66565 0.24824 1.00000
  Si1 Si 0.13363 0.36807 1.00000 1.00000
  Si2 Si 0.86637 0.63193 0.00000 1.00000
  Si3 Si 0.36637 0.86807 0.00000 1.00000
  Si4 Si 0.63363 0.13193 1.00000 1.00000
  Te1 Te 0.20537 0.00000 0.58925 1.00000
  Te2 Te 0.70537 0.50000 0.58925 1.00000
  Te3 Te 0.79463 0.00000 0.41075 1.00000
  Te4 Te 0.29463 0.50000 0.41075 1.00000
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