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Dy5(SnH)2

Alexandria ALEX

Alex-ID: agm006552136 · Space group: Imma (#74)

Basic Information

Formula
Dy5(SnH)2
Alex-ID
agm006552136
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
424.42
ų
Cell a
10.8136
Å
Cell b
10.8136
Å
Cell c
10.8136
Å
α angle
144.37
°
β angle
144.61
°
γ angle
51.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(SnH)2
Dy
10.00 · 55.6%
Sn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2139
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-83.5913
eV
Raw total energy
-83.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
18.3301
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

Dy Dy5Sn3 DyH2

Computed at

2024-02-27 05:59:33

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: agm006552136).

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 agm006552136
data_agm006552136
_cell_length_a     10.81355
_cell_length_b     10.81355
_cell_length_c     10.81355
_cell_angle_alpha  144.36712
_cell_angle_beta   144.60615
_cell_angle_gamma  51.10048
_cell_volume       424.42051
_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 0.74883 0.75836 0.50953 1.00000
  Dy2 Dy 0.25117 0.76070 0.00952 1.00000
  Dy3 Dy 0.74882 0.25836 0.00952 1.00000
  Dy4 Dy 0.25118 0.26070 0.50953 1.00000
  Dy5 Dy 0.09712 0.14583 0.97029 1.00000
  Dy6 Dy 0.90288 0.87318 0.04871 1.00000
  Dy7 Dy 0.67553 0.64583 0.04871 1.00000
  Dy8 Dy 0.32447 0.37318 0.97029 1.00000
  Dy9 Dy 0.49974 0.50974 0.50948 1.00000
  Dy10 Dy 0.50026 0.00974 0.00999 1.00000
  Sn1 Sn 0.14597 0.63168 0.53348 1.00000
  Sn2 Sn 0.85403 0.38751 0.48571 1.00000
  Sn3 Sn 0.59821 0.13168 0.48571 1.00000
  Sn4 Sn 0.40179 0.88751 0.53348 1.00000
  H1 H 0.00000 0.00954 0.00954 1.00000
  H2 H 0.50000 0.50954 0.00954 1.00000
  H3 H 0.27378 0.25947 0.03325 1.00000
  H4 H 0.72622 0.75947 0.98570 1.00000
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