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Dy(SCl2)2

Alexandria ALEX

Alex-ID: agm006038280 · Space group: P-1 (#2)

Basic Information

Formula
Dy(SCl2)2
Alex-ID
agm006038280
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.65
ų
Cell a
7.1991
Å
Cell b
3.9949
Å
Cell c
13.4088
Å
α angle
110.46
°
β angle
134.17
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(SCl2)2
Dy
1.00 · 14.3%
S
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-1.7499
eV/atom
Corrected total energy
-30.1231
eV
Raw total energy
-28.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
1.3652
Total magnetisation
0.1622
μB

Additional Information

Prototype ID

AB2C4_3423_spg2

Decomposition

S8Cl SCl DyCl3

Computed at

2023-10-16 05:54:07

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: agm006038280).

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 agm006038280
data_agm006038280
_cell_length_a     7.19907
_cell_length_b     3.99489
_cell_length_c     13.40878
_cell_angle_alpha  110.46039
_cell_angle_beta   134.17312
_cell_angle_gamma  90.69410
_cell_volume       239.64593
_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
  S1 S 0.12366 0.22065 0.53724 1.00000
  S2 S 0.87634 0.77935 0.46276 1.00000
  Cl1 Cl 0.10243 0.71222 0.18055 1.00000
  Cl2 Cl 0.89757 0.28778 0.81945 1.00000
  Cl3 Cl 0.46963 0.79935 0.83086 1.00000
  Cl4 Cl 0.53037 0.20065 0.16914 1.00000
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