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NdIrRh2

Alexandria ALEX

Alex-ID: agm005778804 · Space group: R-3m (#166)

Basic Information

Formula
NdIrRh2
Alex-ID
agm005778804
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.53
ų
Cell a
5.3496
Å
Cell b
5.3496
Å
Cell c
9.3806
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIrRh2
Nd
3.00 · 25.0%
Ir
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-90.7068
eV
Raw total energy
-90.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

NdRh3 Nd3Ir7Rh2

Computed at

2023-07-13 08:42:23.497158

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: agm005778804).

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 agm005778804
data_agm005778804
_cell_length_a     5.34960
_cell_length_b     5.34960
_cell_length_c     9.38065
_cell_angle_alpha  73.43279
_cell_angle_beta   73.43279
_cell_angle_gamma  60.00006
_cell_volume       219.52789
_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 0.86095 0.86095 0.41715 1.00000
  Nd2 Nd 0.13905 0.13905 0.58285 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66766 0.66766 0.99702 1.00000
  Ir2 Ir 0.33234 0.33234 0.00298 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.42032 0.42032 0.24348 1.00000
  Rh2 Rh 0.91588 0.42032 0.24348 1.00000
  Rh3 Rh 0.42032 0.91588 0.24348 1.00000
  Rh4 Rh 0.57968 0.57968 0.75652 1.00000
  Rh5 Rh 0.57968 0.08412 0.75652 1.00000
  Rh6 Rh 0.08412 0.57968 0.75652 1.00000
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