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DyNi2H7Rh2

Alexandria ALEX

Alex-ID: agm006455328 · Space group: Imm2 (#44)

Basic Information

Formula
DyNi2H7Rh2
Alex-ID
agm006455328
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
99.79
ų
Cell a
7.6209
Å
Cell b
7.6209
Å
Cell c
7.6209
Å
α angle
151.73
°
β angle
151.51
°
γ angle
40.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNi2H7Rh2
Dy
1.00 · 8.3%
Ni
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.3463
eV/atom
Corrected total energy
-57.7083
eV
Raw total energy
-57.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.1930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

DyH6Rh NiH DyH3Rh Rh

Computed at

2024-02-29 05:42:09.461060

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: agm006455328).

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 agm006455328
data_agm006455328
_cell_length_a     7.62085
_cell_length_b     7.62085
_cell_length_c     7.62085
_cell_angle_alpha  151.73145
_cell_angle_beta   151.50777
_cell_angle_gamma  40.56935
_cell_volume       99.79108
_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 0.99548 0.00000 0.99548 1.00000
  Ni1 Ni 0.26350 0.74990 0.51360 1.00000
  Ni2 Ni 0.76371 0.25010 0.51360 1.00000
  H1 H 0.13389 0.62623 0.50766 1.00000
  H2 H 0.28115 0.25991 0.02124 1.00000
  H3 H 0.39382 0.87950 0.51432 1.00000
  H4 H 0.88143 0.37377 0.50766 1.00000
  H5 H 0.76133 0.74009 0.02124 1.00000
  H6 H 0.63482 0.12050 0.51432 1.00000
  H7 H 0.35422 0.50000 0.85422 1.00000
  Rh1 Rh 0.62885 0.61068 0.01816 1.00000
  Rh2 Rh 0.40748 0.38932 0.01816 1.00000
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