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DyNiH4

Alexandria ALEX

Alex-ID: agm002280286 · Space group: P2_1/m (#11)

Basic Information

Formula
DyNiH4
Alex-ID
agm002280286
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
98.23
ų
Cell a
3.6511
Å
Cell b
4.7030
Å
Cell c
6.0095
Å
α angle
90.00
°
β angle
107.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNiH4
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5673
eV/atom
Corrected total energy
-53.5009
eV
Raw total energy
-53.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

DyNiH4

Computed at

2019-01-04 17:57:34

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: agm002280286).

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 agm002280286
data_agm002280286
_cell_length_a     3.65105
_cell_length_b     4.70298
_cell_length_c     6.00945
_cell_angle_alpha  90.00003
_cell_angle_beta   107.83720
_cell_angle_gamma  90.00000
_cell_volume       98.22716
_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
  Ni1 Ni 0.40805 0.29142 0.80717 1.00000
  Ni2 Ni 0.59195 0.79142 0.19282 1.00000
  H1 H 0.30594 0.03792 0.61299 1.00000
  H2 H 0.69406 0.53792 0.38701 1.00000
  H3 H 0.30598 0.54510 0.61305 1.00000
  H4 H 0.69402 0.04510 0.38695 1.00000
  H5 H 0.08714 0.79152 0.17167 1.00000
  H6 H 0.91287 0.29152 0.82833 1.00000
  H7 H 0.50002 0.04151 0.00005 1.00000
  H8 H 0.49998 0.54151 0.99995 1.00000
  Dy1 Dy 0.13274 0.29152 0.26512 1.00000
  Dy2 Dy 0.86726 0.79152 0.73488 1.00000
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