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Nd4IrRh2

Alexandria ALEX

Alex-ID: agm003459751 · Space group: Imma (#74)

Basic Information

Formula
Nd4IrRh2
Alex-ID
agm003459751
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
385.61
ų
Cell a
7.9604
Å
Cell b
7.9605
Å
Cell c
7.9612
Å
α angle
114.99
°
β angle
107.38
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4IrRh2
Nd
8.00 · 57.1%
Ir
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.5275
eV/atom
Corrected total energy
-92.6924
eV
Raw total energy
-92.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.4876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

Nd5Rh4 Nd5Ir3 NdRh

Computed at

2022-02-19 00:57:08.184557

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: agm003459751).

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 agm003459751
data_agm003459751
_cell_length_a     7.96041
_cell_length_b     7.96052
_cell_length_c     7.96123
_cell_angle_alpha  114.99290
_cell_angle_beta   107.38045
_cell_angle_gamma  106.18328
_cell_volume       385.60911
_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 0.92401 0.21299 0.28888 1.00000
  Nd2 Nd 0.32588 0.53704 0.21097 1.00000
  Nd3 Nd 0.92411 0.63512 0.71111 1.00000
  Nd4 Nd 0.78732 0.08825 0.69877 1.00000
  Nd5 Nd 0.38950 0.08858 0.30125 1.00000
  Nd6 Nd 0.32606 0.11490 0.78902 1.00000
  Nd7 Nd 0.46263 0.66153 0.80108 1.00000
  Nd8 Nd 0.86045 0.66156 0.19894 1.00000
  Ir1 Ir 0.17001 0.67000 0.50000 1.00000
  Ir2 Ir 0.08004 0.08004 1.00000 1.00000
  Rh1 Rh 0.62511 0.37501 0.75008 1.00000
  Rh2 Rh 0.62494 0.87505 0.24994 1.00000
  Rh3 Rh 0.62497 0.37508 0.25011 1.00000
  Rh4 Rh 0.12497 0.37484 0.74987 1.00000
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