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Dy2S

Alexandria ALEX

Alex-ID: agm005541399 · Space group: Pnma (#62)

Basic Information

Formula
Dy2S
Alex-ID
agm005541399
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
313.83
ų
Cell a
3.8149
Å
Cell b
6.2404
Å
Cell c
13.1826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2S
Dy
8.00 · 66.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-1.4808
eV/atom
Corrected total energy
-71.1091
eV
Raw total energy
-68.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.7681
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2_116_spg62

Decomposition

Dy6S5 Dy

Computed at

2023-05-28 14:28:02.798070

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: agm005541399).

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 agm005541399
data_agm005541399
_cell_length_a     3.81490
_cell_length_b     6.24040
_cell_length_c     13.18264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.83228
_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 0.25000 0.73787 0.95947 1.00000
  Dy2 Dy 0.25000 0.76213 0.45947 1.00000
  Dy3 Dy 0.25000 0.25113 0.79277 1.00000
  Dy4 Dy 0.75000 0.23787 0.54053 1.00000
  Dy5 Dy 0.75000 0.26213 0.04053 1.00000
  Dy6 Dy 0.75000 0.74887 0.20723 1.00000
  Dy7 Dy 0.25000 0.24887 0.29277 1.00000
  Dy8 Dy 0.75000 0.75113 0.70723 1.00000
  S1 S 0.75000 0.50444 0.37693 1.00000
  S2 S 0.75000 0.99556 0.87693 1.00000
  S3 S 0.25000 0.00444 0.12307 1.00000
  S4 S 0.25000 0.49556 0.62307 1.00000
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