Navigation

HEAS Data Platform · Materials Science Database

NbIr3Ru

Alexandria ALEX

Alex-ID: agm005873573 · Space group: R-3m (#166)

Basic Information

Formula
NbIr3Ru
Alex-ID
agm005873573
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.38
ų
Cell a
5.3429
Å
Cell b
5.3429
Å
Cell c
5.1315
Å
α angle
58.63
°
β angle
58.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIr3Ru
Nb
1.00 · 20.0%
Ir
3.00 · 60.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2905
eV/atom
Formation energy
0.8096
eV/atom
Corrected total energy
-41.8807
eV
Raw total energy
-41.8807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.6010
Total magnetisation
1.8594
μB

Additional Information

Prototype ID

ABC3_2808_spg166

Decomposition

NbIr3 Ru

Computed at

2023-07-04 20:25:58.995313

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: agm005873573).

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 agm005873573
data_agm005873573
_cell_length_a     5.34290
_cell_length_b     5.34290
_cell_length_c     5.13148
_cell_angle_alpha  58.62748
_cell_angle_beta   58.62748
_cell_angle_gamma  59.99999
_cell_volume       101.38011
_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 0.47500 0.47500 0.57500 1.00000
  Ir1 Ir 0.47500 0.97501 0.57499 1.00000
  Ir2 Ir 0.97501 0.47500 0.57499 1.00000
  Ir3 Ir 0.97501 0.97501 0.57499 1.00000
  Ru1 Ru 0.97499 0.97499 0.07503 1.00000
Get direct link