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Nb4IrRh5

Alexandria ALEX

Alex-ID: agm006129199 · Space group: P-1 (#2)

Basic Information

Formula
Nb4IrRh5
Alex-ID
agm006129199
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.92
ų
Cell a
4.8210
Å
Cell b
5.5837
Å
Cell c
6.3672
Å
α angle
103.52
°
β angle
105.61
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4IrRh5
Nb
4.00 · 40.0%
Ir
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-90.5496
eV
Raw total energy
-90.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
8.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_446_spg2

Decomposition

Nb2Ir Nb3Ir NbRh3

Computed at

2023-10-17 15:51:20

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: agm006129199).

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 agm006129199
data_agm006129199
_cell_length_a     4.82097
_cell_length_b     5.58367
_cell_length_c     6.36724
_cell_angle_alpha  103.51540
_cell_angle_beta   105.61449
_cell_angle_gamma  74.95840
_cell_volume       156.92338
_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 0.69474 0.31208 0.38170 1.00000
  Nb2 Nb 0.12378 0.88456 0.19329 1.00000
  Nb3 Nb 0.30526 0.68792 0.61830 1.00000
  Nb4 Nb 0.87622 0.11544 0.80671 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.28918 0.19280 0.59854 1.00000
  Rh2 Rh 0.10535 0.40084 0.20418 1.00000
  Rh3 Rh 0.89465 0.59916 0.79582 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.71082 0.80720 0.40146 1.00000
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