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Nb3Ir2Rh

Alexandria ALEX

Alex-ID: agm013974635 · Space group: C2/m (#12)

Basic Information

Formula
Nb3Ir2Rh
Alex-ID
agm013974635
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.79
ų
Cell a
4.8368
Å
Cell b
4.8368
Å
Cell c
5.6205
Å
α angle
75.39
°
β angle
104.61
°
γ angle
129.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ir2Rh
Nb
3.00 · 50.0%
Ir
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-58.2622
eV
Raw total energy
-58.2622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.9087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

NbIr Nb2Ir NbRh3

Computed at

2025-01-05 18:44:17

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: agm013974635).

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 agm013974635
data_agm013974635
_cell_length_a     4.83678
_cell_length_b     4.83678
_cell_length_c     5.62052
_cell_angle_alpha  75.38529
_cell_angle_beta   104.61471
_cell_angle_gamma  129.96543
_cell_volume       96.79215
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.16520 0.83480 0.83206 1.00000
  Nb3 Nb 0.83480 0.16520 0.16794 1.00000
  Ir1 Ir 0.16751 0.83249 0.33085 1.00000
  Ir2 Ir 0.83249 0.16751 0.66915 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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