Navigation

HEAS Data Platform · Materials Science Database

Dy5H2S5

Alexandria ALEX

Alex-ID: agm006366408 · Space group: C2/m (#12)

Basic Information

Formula
Dy5H2S5
Alex-ID
agm006366408
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.83
ų
Cell a
6.5606
Å
Cell b
6.5606
Å
Cell c
10.5711
Å
α angle
70.75
°
β angle
70.75
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5H2S5
Dy
5.00 · 41.7%
H
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-1.8935
eV/atom
Corrected total energy
-72.8570
eV
Raw total energy
-69.5397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9946
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_131_spg2

Decomposition

DyHS DyS

Computed at

2024-07-09 15:57:07.885916

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: agm006366408).

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 agm006366408
data_agm006366408
_cell_length_a     6.56058
_cell_length_b     6.56058
_cell_length_c     10.57109
_cell_angle_alpha  70.75217
_cell_angle_beta   70.75217
_cell_angle_gamma  33.50942
_cell_volume       235.83453
_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 0.89482 0.89482 0.39705 1.00000
  Dy2 Dy 0.31803 0.31803 0.79173 1.00000
  Dy3 Dy 0.68197 0.68197 0.20827 1.00000
  Dy4 Dy 0.10518 0.10518 0.60295 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94106 0.94106 0.79131 1.00000
  H2 H 0.05894 0.05894 0.20869 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.33922 0.33922 0.04281 1.00000
  S3 S 0.25726 0.25726 0.35131 1.00000
  S4 S 0.74274 0.74274 0.64869 1.00000
  S5 S 0.66078 0.66078 0.95719 1.00000
Get direct link