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NbH4Rh

Alexandria ALEX

Alex-ID: agm006559201 · Space group: Cm (#8)

Basic Information

Formula
NbH4Rh
Alex-ID
agm006559201
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.94
ų
Cell a
5.7072
Å
Cell b
5.7072
Å
Cell c
5.9663
Å
α angle
60.34
°
β angle
119.66
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH4Rh
Nb
3.00 · 16.7%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-92.8411
eV
Raw total energy
-92.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.3114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

NbHRh3 NbH2 H2

Computed at

2025-05-26 23:18:32

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: agm006559201).

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 agm006559201
data_agm006559201
_cell_length_a     5.70724
_cell_length_b     5.70724
_cell_length_c     5.96628
_cell_angle_alpha  60.34029
_cell_angle_beta   119.65971
_cell_angle_gamma  120.16613
_cell_volume       137.94383
_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 0.55052 0.44948 0.87037 1.00000
  Nb2 Nb 0.39099 0.60901 0.19468 1.00000
  Nb3 Nb 0.94695 0.05305 0.98772 1.00000
  H1 H 0.34980 0.65020 0.49776 1.00000
  H2 H 0.76727 0.23273 0.99180 1.00000
  H3 H 0.39908 0.02570 0.10731 1.00000
  H4 H 0.81221 0.79218 0.32682 1.00000
  H5 H 0.97430 0.60092 0.10731 1.00000
  H6 H 0.20782 0.18779 0.32682 1.00000
  H7 H 0.70069 0.29931 0.60001 1.00000
  H8 H 0.22485 0.77515 0.81350 1.00000
  H9 H 0.56887 0.76496 0.93436 1.00000
  H10 H 0.13550 0.24548 0.69348 1.00000
  H11 H 0.23504 0.43113 0.93436 1.00000
  H12 H 0.75452 0.86450 0.69348 1.00000
  Rh1 Rh 0.47523 0.03893 0.41912 1.00000
  Rh2 Rh 0.96107 0.52477 0.41912 1.00000
  Rh3 Rh 0.02841 0.97159 0.57804 1.00000
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