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Dy3S4Cl

Alexandria ALEX

Alex-ID: agm006100577 · Space group: Cc (#9)

Basic Information

Formula
Dy3S4Cl
Alex-ID
agm006100577
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
430.88
ų
Cell a
6.9148
Å
Cell b
7.7196
Å
Cell c
9.7007
Å
α angle
109.09
°
β angle
90.00
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3S4Cl
S
8.00 · 50.0%
Cl
2.00 · 12.5%
Dy
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-2.4711
eV/atom
Corrected total energy
-102.6872
eV
Raw total energy
-97.3795
eV

Electronic Structure

Indirect band gap
2.3256
eV
Direct band gap
2.5007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

DySCl Dy2S3

Computed at

2023-10-06 11:37:33.345233

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: agm006100577).

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 agm006100577
data_agm006100577
_cell_length_a     6.91478
_cell_length_b     7.71960
_cell_length_c     9.70065
_cell_angle_alpha  109.09361
_cell_angle_beta   90.00000
_cell_angle_gamma  116.60722
_cell_volume       430.87881
_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
  S1 S 0.26771 0.21182 0.93471 1.00000
  S2 S 0.94411 0.21182 0.43471 1.00000
  S3 S 0.55974 0.44390 0.64607 1.00000
  S4 S 0.88416 0.44390 0.14607 1.00000
  S5 S 0.10636 0.60412 0.84087 1.00000
  S6 S 0.49776 0.60412 0.34087 1.00000
  S7 S 0.04804 0.75913 0.52712 1.00000
  S8 S 0.71109 0.75913 0.02712 1.00000
  Cl1 Cl 0.64569 0.98034 0.73975 1.00000
  Cl2 Cl 0.33465 0.98034 0.23975 1.00000
  Dy1 Dy 0.67556 0.36737 0.88173 1.00000
  Dy2 Dy 0.69181 0.36737 0.38173 1.00000
  Dy3 Dy 0.28148 0.57478 0.58125 1.00000
  Dy4 Dy 0.29329 0.57478 0.08125 1.00000
  Dy5 Dy 0.93089 0.83828 0.79834 1.00000
  Dy6 Dy 0.90739 0.83828 0.29834 1.00000
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