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Nd2Ir3Ru

Alexandria ALEX

Alex-ID: agm034205608 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Ir3Ru
Alex-ID
agm034205608
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.64
ų
Cell a
5.4001
Å
Cell b
5.4001
Å
Cell c
5.4001
Å
α angle
60.91
°
β angle
60.91
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ir3Ru
Nd
2.00 · 33.3%
Ir
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5593
eV/atom
Corrected total energy
-48.7593
eV
Raw total energy
-48.7593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8622
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Nd2Ir3Ru

Computed at

2025-04-15 08:42:29

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: agm034205608).

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 agm034205608
data_agm034205608
_cell_length_a     5.40010
_cell_length_b     5.40010
_cell_length_c     5.40010
_cell_angle_alpha  60.91212
_cell_angle_beta   60.91212
_cell_angle_gamma  60.91212
_cell_volume       113.63938
_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
  Nd1 Nd 0.37422 0.37422 0.37422 1.00000
  Nd2 Nd 0.62578 0.62578 0.62578 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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