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NbH7(PdRu)2

Alexandria ALEX

Alex-ID: agm006440367 · Space group: Cm (#8)

Basic Information

Formula
NbH7(PdRu)2
Alex-ID
agm006440367
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.64
ų
Cell a
7.8600
Å
Cell b
7.8600
Å
Cell c
3.1660
Å
α angle
78.33
°
β angle
78.33
°
γ angle
141.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH7(PdRu)2
Nb
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-62.4200
eV
Raw total energy
-62.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.5481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

NbH3Ru2 H4Pd HPd

Computed at

2024-02-29 04:42:06.631373

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: agm006440367).

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 agm006440367
data_agm006440367
_cell_length_a     7.86001
_cell_length_b     7.86001
_cell_length_c     3.16597
_cell_angle_alpha  78.32976
_cell_angle_beta   78.32976
_cell_angle_gamma  141.36209
_cell_volume       96.63880
_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
  Nb1 Nb 0.97863 0.97863 0.88520 1.00000
  H1 H 0.13969 0.92276 0.34019 1.00000
  H2 H 0.32147 0.72648 0.16020 1.00000
  H3 H 0.36248 0.48426 0.43919 1.00000
  H4 H 0.92276 0.13969 0.34019 1.00000
  H5 H 0.72648 0.32147 0.16020 1.00000
  H6 H 0.48426 0.36248 0.43919 1.00000
  H7 H 0.69752 0.69752 0.66742 1.00000
  Pd1 Pd 0.16092 0.76539 0.88651 1.00000
  Pd2 Pd 0.76539 0.16092 0.88651 1.00000
  Ru1 Ru 0.57148 0.36924 0.89744 1.00000
  Ru2 Ru 0.36924 0.57148 0.89744 1.00000
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