Navigation

HEAS Data Platform · Materials Science Database

Dy4SnH

Alexandria ALEX

Alex-ID: agm007357601 · Space group: P-1 (#2)

Basic Information

Formula
Dy4SnH
Alex-ID
agm007357601
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.48
ų
Cell a
5.9818
Å
Cell b
6.6138
Å
Cell c
8.2033
Å
α angle
102.77
°
β angle
107.94
°
γ angle
94.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4SnH
Dy
8.00 · 66.7%
Sn
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.4256
eV/atom
Corrected total energy
-56.4220
eV
Raw total energy
-56.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.2875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_201_spg2

Decomposition

Dy Dy5Sn3 DyH2

Computed at

2024-03-06 05:01:17.367686

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: agm007357601).

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 agm007357601
data_agm007357601
_cell_length_a     5.98179
_cell_length_b     6.61381
_cell_length_c     8.20330
_cell_angle_alpha  102.76614
_cell_angle_beta   107.94144
_cell_angle_gamma  94.35048
_cell_volume       297.48336
_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 0.14635 0.67650 0.40232 1.00000
  Dy2 Dy 0.49888 0.56379 0.80325 1.00000
  Dy3 Dy 0.07991 0.75056 0.98916 1.00000
  Dy4 Dy 0.65065 0.94890 0.22871 1.00000
  Dy5 Dy 0.85365 0.32350 0.59768 1.00000
  Dy6 Dy 0.50112 0.43621 0.19675 1.00000
  Dy7 Dy 0.92009 0.24944 0.01084 1.00000
  Dy8 Dy 0.34935 0.05110 0.77129 1.00000
  Sn1 Sn 0.76120 0.81699 0.60740 1.00000
  Sn2 Sn 0.23880 0.18301 0.39260 1.00000
  H1 H 0.64718 0.27253 0.77100 1.00000
  H2 H 0.35282 0.72747 0.22900 1.00000
Get direct link