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NbRh

Alexandria ALEX

Alex-ID: agm002377232 · Space group: P2_1/m (#11)

Basic Information

Formula
NbRh
Alex-ID
agm002377232
Elements
2
Sites
4
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
64.66
ų
Cell a
2.8438
Å
Cell b
4.6124
Å
Cell c
4.9494
Å
α angle
90.00
°
β angle
95.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbRh
Nb
2.00 · 50.0%
Rh
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-36.5106
eV
Raw total energy
-36.5106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.3034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_0_spg11

Decomposition

NbRh

Computed at

2019-04-05 14:45:05

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: agm002377232).

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 agm002377232
data_agm002377232
_cell_length_a     2.84382
_cell_length_b     4.61242
_cell_length_c     4.94936
_cell_angle_alpha  90.00000
_cell_angle_beta   95.11350
_cell_angle_gamma  90.00000
_cell_volume       64.66176
_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 0.91313 0.25000 0.68654 1.00000
  Nb2 Nb 0.08687 0.75000 0.31346 1.00000
  Rh1 Rh 0.50997 0.25000 0.17918 1.00000
  Rh2 Rh 0.49003 0.75000 0.82082 1.00000
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