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NbH11Rh5

Alexandria ALEX

Alex-ID: agm006554579 · Space group: Cm (#8)

Basic Information

Formula
NbH11Rh5
Alex-ID
agm006554579
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.59
ų
Cell a
5.0747
Å
Cell b
5.0747
Å
Cell c
5.8747
Å
α angle
80.46
°
β angle
80.46
°
γ angle
107.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH11Rh5
Nb
1.00 · 5.9%
H
11.00 · 64.7%
Rh
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-83.5242
eV
Raw total energy
-83.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_305_spg8

Decomposition

NbHRh3 H8Rh3 H2

Computed at

2024-02-26 10:34:15

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: agm006554579).

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 agm006554579
data_agm006554579
_cell_length_a     5.07472
_cell_length_b     5.07472
_cell_length_c     5.87471
_cell_angle_alpha  80.45507
_cell_angle_beta   80.45507
_cell_angle_gamma  107.39730
_cell_volume       138.59067
_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 0.23025 0.23025 0.98442 1.00000
  H1 H 0.74250 0.74250 0.29135 1.00000
  H2 H 0.11314 0.11314 0.69620 1.00000
  H3 H 0.00478 0.60568 0.61277 1.00000
  H4 H 0.88010 0.34955 0.43572 1.00000
  H5 H 0.34955 0.88010 0.43572 1.00000
  H6 H 0.60568 0.00478 0.61277 1.00000
  H7 H 0.03065 0.03065 0.34500 1.00000
  H8 H 0.63483 0.46261 0.77149 1.00000
  H9 H 0.33680 0.54977 0.22967 1.00000
  H10 H 0.54977 0.33680 0.22967 1.00000
  H11 H 0.46261 0.63483 0.77149 1.00000
  Rh1 Rh 0.81997 0.24658 0.75726 1.00000
  Rh2 Rh 0.10514 0.73196 0.27298 1.00000
  Rh3 Rh 0.73196 0.10514 0.27298 1.00000
  Rh4 Rh 0.24658 0.81997 0.75726 1.00000
  Rh5 Rh 0.65569 0.65569 0.02327 1.00000
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