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NdH6Ru

Alexandria ALEX

Alex-ID: agm083409529 · Space group: Amm2 (#38)

Basic Information

Formula
NdH6Ru
Alex-ID
agm083409529
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
68.52
ų
Cell a
3.7374
Å
Cell b
3.7523
Å
Cell c
5.2315
Å
α angle
90.01
°
β angle
69.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH6Ru
Nd
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.3251
eV/atom
Corrected total energy
-36.0877
eV
Raw total energy
-36.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
2.1853
Total magnetisation
0.0512
μB

Additional Information

Prototype ID

ABC6_175_spg121

Decomposition

NdH5Ru H2

Computed at

2025-06-27 11:10:14

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: agm083409529).

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 agm083409529
data_agm083409529
_cell_length_a     3.73737
_cell_length_b     3.75228
_cell_length_c     5.23146
_cell_angle_alpha  90.01389
_cell_angle_beta   69.07283
_cell_angle_gamma  90.00008
_cell_volume       68.52478
_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 0.62246 0.56263 0.31757 1.00000
  H1 H 0.46894 0.06270 0.62466 1.00000
  H2 H 0.11559 0.06244 0.33142 1.00000
  H3 H 0.78860 0.06253 0.98525 1.00000
  H4 H 0.29103 0.56252 0.98039 1.00000
  H5 H 0.96191 0.66688 0.63867 1.00000
  H6 H 0.96210 0.45777 0.63831 1.00000
  Ru1 Ru 0.28937 0.06254 0.98373 1.00000
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