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Nd2Si5IrRh2

Alexandria ALEX

Alex-ID: agm036675786 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Nd2Si5IrRh2
Alex-ID
agm036675786
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
343.76
ų
Cell a
8.2434
Å
Cell b
8.2434
Å
Cell c
8.2434
Å
α angle
138.29
°
β angle
105.50
°
γ angle
89.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si5IrRh2
Nd
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.9580
eV/atom
Corrected total energy
-139.6081
eV
Raw total energy
-139.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Nd2Si5Rh3 Nd2Si5Ir2Rh

Computed at

2025-01-25 04:59:50

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: agm036675786).

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 agm036675786
data_agm036675786
_cell_length_a     8.24342
_cell_length_b     8.24342
_cell_length_c     8.24342
_cell_angle_alpha  138.29009
_cell_angle_beta   105.50352
_cell_angle_gamma  89.20811
_cell_volume       343.75658
_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 0.39786 0.13084 0.26702 1.00000
  Nd2 Nd 0.86382 0.63084 0.23298 1.00000
  Nd3 Nd 0.60214 0.86916 0.73298 1.00000
  Nd4 Nd 0.13618 0.36916 0.76702 1.00000
  Si1 Si 0.73809 0.39310 0.34500 1.00000
  Si2 Si 0.04810 0.89310 0.15500 1.00000
  Si3 Si 0.26191 0.60690 0.65500 1.00000
  Si4 Si 0.95190 0.10690 0.84500 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.22443 0.97443 0.75000 1.00000
  Si8 Si 0.77557 0.02557 0.25000 1.00000
  Si9 Si 0.77557 0.52557 0.75000 1.00000
  Si10 Si 0.22443 0.47443 0.25000 1.00000
  Ir1 Ir 0.00000 0.75000 0.75000 1.00000
  Ir2 Ir 0.00000 0.25000 0.25000 1.00000
  Rh1 Rh 0.47014 0.36105 0.10909 1.00000
  Rh2 Rh 0.25195 0.86105 0.39091 1.00000
  Rh3 Rh 0.52986 0.63895 0.89091 1.00000
  Rh4 Rh 0.74805 0.13895 0.60909 1.00000
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