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Nd2IrRh3

Alexandria ALEX

Alex-ID: agm005685161 · Space group: R-3m (#166)

Basic Information

Formula
Nd2IrRh3
Alex-ID
agm005685161
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.89
ų
Cell a
5.4249
Å
Cell b
5.4249
Å
Cell c
5.4247
Å
α angle
90.00
°
β angle
120.05
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2IrRh3
Nd
2.00 · 33.3%
Ir
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.6657
eV/atom
Corrected total energy
-44.4541
eV
Raw total energy
-44.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.2474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Nd2Ir3Rh NdRh2

Computed at

2023-08-29 20:28:18.960644

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: agm005685161).

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 agm005685161
data_agm005685161
_cell_length_a     5.42494
_cell_length_b     5.42494
_cell_length_c     5.42466
_cell_angle_alpha  90.00054
_cell_angle_beta   120.05384
_cell_angle_gamma  119.94728
_cell_volume       112.88512
_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 0.74912 0.37437 0.12349 1.00000
  Nd2 Nd 0.25088 0.62563 0.87651 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
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