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Nd4IrRh

Alexandria ALEX

Alex-ID: agm003736613 · Space group: Fddd (#70)

Basic Information

Formula
Nd4IrRh
Alex-ID
agm003736613
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
348.34
ų
Cell a
7.0581
Å
Cell b
7.0559
Å
Cell c
8.4625
Å
α angle
111.65
°
β angle
111.66
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4IrRh
Nd
8.00 · 66.7%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.4933
eV/atom
Corrected total energy
-76.5240
eV
Raw total energy
-76.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
9.2931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1485_spg70

Decomposition

Nd5Rh3 Nd7Ir3

Computed at

2022-04-18 22:21:17.590741

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: agm003736613).

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 agm003736613
data_agm003736613
_cell_length_a     7.05806
_cell_length_b     7.05592
_cell_length_c     8.46254
_cell_angle_alpha  111.64700
_cell_angle_beta   111.65572
_cell_angle_gamma  96.61011
_cell_volume       348.33525
_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 0.96357 0.25338 0.00135 1.00000
  Nd2 Nd 0.53778 0.74797 0.00135 1.00000
  Nd3 Nd 0.25283 0.46428 0.50052 1.00000
  Nd4 Nd 0.74717 0.53572 0.49948 1.00000
  Nd5 Nd 0.25231 0.96376 0.49948 1.00000
  Nd6 Nd 0.46222 0.25203 0.99865 1.00000
  Nd7 Nd 0.74769 0.03624 0.50052 1.00000
  Nd8 Nd 0.03643 0.74662 0.99865 1.00000
  Ir1 Ir 0.37495 0.62495 0.24989 1.00000
  Ir2 Ir 0.62505 0.37505 0.75011 1.00000
  Rh1 Rh 0.12451 0.87451 0.74902 1.00000
  Rh2 Rh 0.87549 0.12549 0.25098 1.00000
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