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NdZr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708485 · Space group: C2/c (#15)

Basic Information

Formula
NdZr(H3Ru)2
Alex-ID
agm007708485
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.96
ų
Cell a
7.0011
Å
Cell b
7.0011
Å
Cell c
4.6242
Å
α angle
91.65
°
β angle
91.65
°
γ angle
113.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr(H3Ru)2
Nd
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-110.1500
eV
Raw total energy
-110.1500
eV

Electronic Structure

Indirect band gap
0.0167
eV
Direct band gap
0.1048
eV
DOS at Fermi level
4.2885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_609_spg15

Decomposition

NdH5Ru ZrH3Ru ZrRu

Computed at

2024-03-05 20:31:52.549764

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: agm007708485).

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 agm007708485
data_agm007708485
_cell_length_a     7.00106
_cell_length_b     7.00106
_cell_length_c     4.62420
_cell_angle_alpha  91.65151
_cell_angle_beta   91.65151
_cell_angle_gamma  113.88189
_cell_volume       206.95943
_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 0.35835 0.64165 0.25000 1.00000
  Nd2 Nd 0.64165 0.35835 0.75000 1.00000
  Zr1 Zr 0.88555 0.11445 0.25000 1.00000
  Zr2 Zr 0.11445 0.88555 0.75000 1.00000
  H1 H 0.35236 0.96015 0.45669 1.00000
  H2 H 0.03985 0.64764 0.04331 1.00000
  H3 H 0.64764 0.03985 0.54331 1.00000
  H4 H 0.96015 0.35236 0.95669 1.00000
  H5 H 0.32353 0.32439 0.49757 1.00000
  H6 H 0.67561 0.67647 0.00243 1.00000
  H7 H 0.67647 0.67561 0.50243 1.00000
  H8 H 0.32439 0.32353 0.99757 1.00000
  H9 H 0.54759 0.18917 0.20180 1.00000
  H10 H 0.81083 0.45241 0.29820 1.00000
  H11 H 0.45241 0.81083 0.79820 1.00000
  H12 H 0.18917 0.54759 0.70180 1.00000
  Ru1 Ru 0.10962 0.28546 0.74085 1.00000
  Ru2 Ru 0.71454 0.89038 0.75915 1.00000
  Ru3 Ru 0.89038 0.71454 0.25915 1.00000
  Ru4 Ru 0.28546 0.10962 0.24085 1.00000
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