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Dy2Zn2H5

Alexandria ALEX

Alex-ID: agm007183022 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Zn2H5
Alex-ID
agm007183022
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.25
ų
Cell a
6.0915
Å
Cell b
6.0915
Å
Cell c
4.7407
Å
α angle
89.28
°
β angle
89.28
°
γ angle
35.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn2H5
Dy
2.00 · 22.2%
Zn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.4395
eV/atom
Corrected total energy
-31.9177
eV
Raw total energy
-31.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_838_spg12

Decomposition

Dy2Zn17 DyH3 DyH2

Computed at

2024-05-29 06:51:17.798434

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: agm007183022).

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 agm007183022
data_agm007183022
_cell_length_a     6.09155
_cell_length_b     6.09155
_cell_length_c     4.74069
_cell_angle_alpha  89.28122
_cell_angle_beta   89.28122
_cell_angle_gamma  35.14376
_cell_volume       101.25168
_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 0.15485 0.15485 0.25589 1.00000
  Dy2 Dy 0.84515 0.84515 0.74411 1.00000
  Zn1 Zn 0.43922 0.43922 0.23436 1.00000
  Zn2 Zn 0.56078 0.56078 0.76564 1.00000
  H1 H 0.31985 0.31985 0.48409 1.00000
  H2 H 0.68015 0.68015 0.51591 1.00000
  H3 H 0.30791 0.30791 0.97583 1.00000
  H4 H 0.69209 0.69209 0.02417 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
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