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SmDyH6

Alexandria ALEX

Alex-ID: agm079292302 · Space group: P-6 (#174)

Basic Information

Formula
SmDyH6
Alex-ID
agm079292302
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
98.83
ų
Cell a
3.5947
Å
Cell b
5.6104
Å
Cell c
6.6741
Å
α angle
65.51
°
β angle
57.45
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyH6
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.6289
eV/atom
Corrected total energy
-33.7970
eV
Raw total energy
-33.7970
eV

Electronic Structure

Indirect band gap
3.0070
eV
Direct band gap
3.4584
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SmH3 DyH3

Computed at

2025-06-26 05:15:40

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: agm079292302).

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 agm079292302
data_agm079292302
_cell_length_a     3.59468
_cell_length_b     5.61040
_cell_length_c     6.67410
_cell_angle_alpha  65.50663
_cell_angle_beta   57.45311
_cell_angle_gamma  89.95024
_cell_volume       98.82555
_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
  Sm1 Sm 0.44963 0.23977 0.23789 1.00000
  Dy1 Dy 0.61298 0.57280 0.57449 1.00000
  H1 H 0.70073 0.99406 0.48728 1.00000
  H2 H 0.88093 0.59019 0.80659 1.00000
  H3 H 0.94871 0.48890 0.23835 1.00000
  H4 H 0.36088 0.80244 0.32629 1.00000
  H5 H 0.19757 0.23740 0.98984 1.00000
  H6 H 0.09857 0.32444 0.58927 1.00000
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