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Dy5Se2S5

Alexandria ALEX

Alex-ID: agm005646941 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Se2S5
Alex-ID
agm005646941
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.50
ų
Cell a
3.8274
Å
Cell b
6.7724
Å
Cell c
11.8515
Å
α angle
102.97
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Se2S5
Dy
5.00 · 41.7%
Se
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-2.2725
eV/atom
Corrected total energy
-77.9071
eV
Raw total energy
-74.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Dy2SeS2 Dy2Se3 Dy5S6

Computed at

2023-06-19 07:30:45.175613

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: agm005646941).

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 agm005646941
data_agm005646941
_cell_length_a     3.82741
_cell_length_b     6.77236
_cell_length_c     11.85146
_cell_angle_alpha  102.96761
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41401
_cell_volume       286.50035
_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 0.11472 0.22944 0.42919 1.00000
  Dy2 Dy 0.70999 0.41998 0.81576 1.00000
  Dy3 Dy 0.29001 0.58002 0.18424 1.00000
  Dy4 Dy 0.88528 0.77056 0.57081 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.04159 0.08318 0.78054 1.00000
  Se2 Se 0.95841 0.91682 0.21946 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.65743 0.31487 0.04988 1.00000
  S3 S 0.73799 0.47599 0.35281 1.00000
  S4 S 0.26201 0.52401 0.64719 1.00000
  S5 S 0.34257 0.68513 0.95012 1.00000
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