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Nd8Dy6H

Alexandria ALEX

Alex-ID: agm072190233 · Space group: P-1 (#2)

Basic Information

Formula
Nd8Dy6H
Alex-ID
agm072190233
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
471.11
ų
Cell a
6.2757
Å
Cell b
8.1031
Å
Cell c
9.5841
Å
α angle
85.31
°
β angle
77.56
°
γ angle
82.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Dy6H
Nd
8.00 · 53.3%
Dy
6.00 · 40.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-69.5702
eV
Raw total energy
-69.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_724_spg2

Decomposition

Nd3Dy5 DyH2 Nd

Computed at

2024-10-06 11:56:49.152031

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: agm072190233).

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 agm072190233
data_agm072190233
_cell_length_a     6.27569
_cell_length_b     8.10306
_cell_length_c     9.58410
_cell_angle_alpha  85.31298
_cell_angle_beta   77.56486
_cell_angle_gamma  82.45989
_cell_volume       471.10514
_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
  Nd1 Nd 0.74787 0.00038 0.25244 1.00000
  Nd2 Nd 0.25213 0.99962 0.74756 1.00000
  Nd3 Nd 0.10634 0.28355 0.03665 1.00000
  Nd4 Nd 0.68222 0.14550 0.89237 1.00000
  Nd5 Nd 0.95931 0.57085 0.32359 1.00000
  Nd6 Nd 0.89366 0.71645 0.96335 1.00000
  Nd7 Nd 0.31778 0.85450 0.10763 1.00000
  Nd8 Nd 0.04069 0.42915 0.67641 1.00000
  Dy1 Dy 0.82228 0.85673 0.60555 1.00000
  Dy2 Dy 0.53361 0.42848 0.18146 1.00000
  Dy3 Dy 0.39215 0.71435 0.46555 1.00000
  Dy4 Dy 0.17772 0.14327 0.39445 1.00000
  Dy5 Dy 0.46639 0.57152 0.81854 1.00000
  Dy6 Dy 0.60785 0.28565 0.53445 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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