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Dy4Sn3H4

Alexandria ALEX

Alex-ID: agm006372115 · Space group: Amm2 (#38)

Basic Information

Formula
Dy4Sn3H4
Alex-ID
agm006372115
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
202.95
ų
Cell a
6.1389
Å
Cell b
6.1389
Å
Cell c
8.4170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sn3H4
Dy
4.00 · 36.4%
Sn
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.6546
eV/atom
Corrected total energy
-50.5826
eV
Raw total energy
-50.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
4.5316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_375_spg6

Decomposition

Dy2SnH2 DySn2 DyH2

Computed at

2024-02-24 13:16:45

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: agm006372115).

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 agm006372115
data_agm006372115
_cell_length_a     6.13885
_cell_length_b     6.13885
_cell_length_c     8.41704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.22210
_cell_volume       202.94880
_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 0.32305 0.67695 0.23675 1.00000
  Dy2 Dy 0.32305 0.67695 0.76325 1.00000
  Dy3 Dy 0.97762 0.02238 0.50000 1.00000
  Dy4 Dy 0.00795 0.99205 0.00000 1.00000
  Sn1 Sn 0.61712 0.38288 0.69525 1.00000
  Sn2 Sn 0.61712 0.38288 0.30475 1.00000
  Sn3 Sn 0.72234 0.27766 0.00000 1.00000
  H1 H 0.37462 0.62538 0.50000 1.00000
  H2 H 0.42474 0.57526 0.00000 1.00000
  H3 H 0.90694 0.09306 0.24804 1.00000
  H4 H 0.90694 0.09306 0.75196 1.00000
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