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NbSiRh2

Alexandria ALEX

Alex-ID: agm002242017 · Space group: Cmcm (#63)

Basic Information

Formula
NbSiRh2
Alex-ID
agm002242017
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
118.21
ų
Cell a
2.9241
Å
Cell b
5.8591
Å
Cell c
7.1260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSiRh2
Nb
2.00 · 25.0%
Rh
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.6674
eV/atom
Corrected total energy
-65.7302
eV
Raw total energy
-65.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.7058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Si2Rh3 NbSiRh NbRh3

Computed at

2018-07-05 14:06:05

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: agm002242017).

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 agm002242017
data_agm002242017
_cell_length_a     2.92406
_cell_length_b     5.85913
_cell_length_c     7.12599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47698
_cell_volume       118.20912
_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 0.97175 0.94550 0.25000 1.00000
  Nb2 Nb 0.02825 0.05450 0.75000 1.00000
  Rh1 Rh 0.36403 0.72830 0.54854 1.00000
  Rh2 Rh 0.63597 0.27170 0.45146 1.00000
  Rh3 Rh 0.63597 0.27170 0.04854 1.00000
  Rh4 Rh 0.36403 0.72830 0.95146 1.00000
  Si1 Si 0.25606 0.51143 0.25000 1.00000
  Si2 Si 0.74394 0.48857 0.75000 1.00000
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