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Dy2H7S

Alexandria ALEX

Alex-ID: agm006199880 · Space group: P1 (#1)

Basic Information

Formula
Dy2H7S
Alex-ID
agm006199880
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.75
ų
Cell a
3.7646
Å
Cell b
7.2009
Å
Cell c
5.9160
Å
α angle
122.10
°
β angle
72.87
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2H7S
H
7.00 · 70.0%
S
1.00 · 10.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-42.3659
eV
Raw total energy
-41.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1129_spg2

Decomposition

Dy2H4S H2

Computed at

2024-02-06 14:14:51

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: agm006199880).

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 agm006199880
data_agm006199880
_cell_length_a     3.76457
_cell_length_b     7.20086
_cell_length_c     5.91600
_cell_angle_alpha  122.09528
_cell_angle_beta   72.87420
_cell_angle_gamma  105.13042
_cell_volume       128.74988
_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
  H1 H 0.18189 0.77758 0.00314 1.00000
  H2 H 0.76466 0.93579 0.99611 1.00000
  H3 H 0.75764 0.57792 0.61274 1.00000
  H4 H 0.10519 0.20780 0.39206 1.00000
  H5 H 0.46162 0.84614 0.49795 1.00000
  H6 H 0.30043 0.18831 0.39107 1.00000
  H7 H 0.73761 0.45768 0.58715 1.00000
  S1 S 0.97563 0.35525 0.99366 1.00000
  Dy1 Dy 0.35748 0.04920 0.91930 1.00000
  Dy2 Dy 0.59023 0.66172 0.07499 1.00000
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