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NbH6RuRh

Alexandria ALEX

Alex-ID: agm007019504 · Space group: Imma (#74)

Basic Information

Formula
NbH6RuRh
Alex-ID
agm007019504
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
150.35
ų
Cell a
6.1995
Å
Cell b
6.1995
Å
Cell c
6.1995
Å
α angle
125.68
°
β angle
126.46
°
γ angle
79.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH6RuRh
Nb
2.00 · 11.1%
H
12.00 · 66.7%
Ru
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
0.0795
eV/atom
Corrected total energy
-90.8407
eV
Raw total energy
-90.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.0049
Total magnetisation
0.5806
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

NbH4Ru3 NbHRuRh2 NbH2 H2

Computed at

2024-01-28 04:08:36.882718

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: agm007019504).

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 agm007019504
data_agm007019504
_cell_length_a     6.19950
_cell_length_b     6.19950
_cell_length_c     6.19950
_cell_angle_alpha  125.68220
_cell_angle_beta   126.46043
_cell_angle_gamma  79.77254
_cell_volume       150.35343
_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 0.22822 0.47822 0.75000 1.00000
  Nb2 Nb 0.77178 0.52178 0.25000 1.00000
  H1 H 0.13979 0.88979 0.25000 1.00000
  H2 H 0.58154 0.33154 0.25000 1.00000
  H3 H 0.58845 0.36812 0.73353 1.00000
  H4 H 0.13458 0.85491 0.76647 1.00000
  H5 H 0.58845 0.85491 0.22033 1.00000
  H6 H 0.13458 0.36812 0.27967 1.00000
  H7 H 0.86021 0.11021 0.75000 1.00000
  H8 H 0.41846 0.66846 0.75000 1.00000
  H9 H 0.41155 0.63188 0.26647 1.00000
  H10 H 0.86542 0.14509 0.23353 1.00000
  H11 H 0.41155 0.14509 0.77967 1.00000
  H12 H 0.86542 0.63188 0.72033 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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