Navigation

HEAS Data Platform · Materials Science Database

Dy(Y2H5)2

Alexandria ALEX

Alex-ID: agm006513293 · Space group: R-3m (#166)

Basic Information

Formula
Dy(Y2H5)2
Alex-ID
agm006513293
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.83
ų
Cell a
15.0762
Å
Cell b
15.0762
Å
Cell c
15.0762
Å
α angle
14.01
°
β angle
14.01
°
γ angle
14.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y2H5)2
Dy
1.00 · 6.7%
Y
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.7882
eV/atom
Corrected total energy
-74.6764
eV
Raw total energy
-74.6764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9917
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_58_spg166

Decomposition

DyY3H8 YH2

Computed at

2024-05-02 20:02:24.363210

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: agm006513293).

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 agm006513293
data_agm006513293
_cell_length_a     15.07619
_cell_length_b     15.07619
_cell_length_c     15.07619
_cell_angle_alpha  14.01173
_cell_angle_beta   14.01173
_cell_angle_gamma  14.01173
_cell_volume       174.83468
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.39987 0.39987 0.39987 1.00000
  Y2 Y 0.79996 0.79996 0.79996 1.00000
  Y3 Y 0.20004 0.20004 0.20004 1.00000
  Y4 Y 0.60013 0.60013 0.60013 1.00000
  H1 H 0.94989 0.94989 0.94989 1.00000
  H2 H 0.14975 0.14975 0.14975 1.00000
  H3 H 0.54983 0.54983 0.54983 1.00000
  H4 H 0.34960 0.34960 0.34960 1.00000
  H5 H 0.74969 0.74969 0.74969 1.00000
  H6 H 0.65040 0.65040 0.65040 1.00000
  H7 H 0.85025 0.85025 0.85025 1.00000
  H8 H 0.25031 0.25031 0.25031 1.00000
  H9 H 0.05011 0.05011 0.05011 1.00000
  H10 H 0.45017 0.45017 0.45017 1.00000
Get direct link