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Nb3(H2Rh)2

Alexandria ALEX

Alex-ID: agm003342016 · Space group: C2/m (#12)

Basic Information

Formula
Nb3(H2Rh)2
Alex-ID
agm003342016
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.75
ų
Cell a
2.8450
Å
Cell b
5.0345
Å
Cell c
6.8504
Å
α angle
102.35
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(H2Rh)2
Nb
3.00 · 33.3%
H
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-59.4564
eV
Raw total energy
-59.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

NbH2 NbRh2

Computed at

2022-01-29 14:34:27.281569

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: agm003342016).

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 agm003342016
data_agm003342016
_cell_length_a     2.84504
_cell_length_b     5.03446
_cell_length_c     6.85041
_cell_angle_alpha  102.35072
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41285
_cell_volume       91.75193
_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 0.38764 0.77529 0.60431 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.61236 0.22471 0.39569 1.00000
  H1 H 0.65513 0.31025 0.10605 1.00000
  H2 H 0.07945 0.15890 0.67288 1.00000
  H3 H 0.92055 0.84110 0.32712 1.00000
  H4 H 0.34487 0.68975 0.89395 1.00000
  Rh1 Rh 0.30804 0.61608 0.19016 1.00000
  Rh2 Rh 0.69196 0.38392 0.80984 1.00000
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