Navigation

HEAS Data Platform · Materials Science Database

Nb3Ir2Rh

Alexandria ALEX

Alex-ID: agm017343434 · Space group: Imma (#74)

Basic Information

Formula
Nb3Ir2Rh
Alex-ID
agm017343434
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.62
ų
Cell a
7.5284
Å
Cell b
7.5284
Å
Cell c
7.7868
Å
α angle
58.84
°
β angle
121.16
°
γ angle
148.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ir2Rh
Nb
6.00 · 50.0%
Ir
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.4894
eV/atom
Corrected total energy
-116.4377
eV
Raw total energy
-116.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.6378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

NbIr Nb2Ir NbRh3

Computed at

2024-12-19 08:41:43

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: agm017343434).

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 agm017343434
data_agm017343434
_cell_length_a     7.52841
_cell_length_b     7.52841
_cell_length_c     7.78676
_cell_angle_alpha  58.84023
_cell_angle_beta   121.15977
_cell_angle_gamma  148.65298
_cell_volume       193.61733
_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 0.16605 0.83395 0.66656 1.00000
  Nb2 Nb 0.83374 0.16626 0.83421 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.83395 0.16605 0.33344 1.00000
  Nb5 Nb 0.50000 0.50000 0.50000 1.00000
  Nb6 Nb 0.16626 0.83374 0.16579 1.00000
  Ir1 Ir 0.66682 0.33318 0.91688 1.00000
  Ir2 Ir 0.00035 0.99965 0.25024 1.00000
  Ir3 Ir 0.33318 0.66682 0.08312 1.00000
  Ir4 Ir 0.99965 0.00035 0.74976 1.00000
  Rh1 Rh 0.33293 0.66707 0.58295 1.00000
  Rh2 Rh 0.66707 0.33293 0.41705 1.00000
Get direct link