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Nd5Bi2Rh

Alexandria ALEX

Alex-ID: agm003472025 · Space group: I4mm (#107)

Basic Information

Formula
Nd5Bi2Rh
Alex-ID
agm003472025
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
242.95
ų
Cell a
7.3044
Å
Cell b
7.3044
Å
Cell c
6.8849
Å
α angle
122.05
°
β angle
122.04
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Bi2Rh
Nd
5.00 · 62.5%
Bi
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
-0.4364
eV/atom
Corrected total energy
-42.4668
eV
Raw total energy
-42.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Nd5Bi2Rh

Computed at

2022-03-24 14:14:37.989073

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: agm003472025).

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 agm003472025
data_agm003472025
_cell_length_a     7.30436
_cell_length_b     7.30444
_cell_length_c     6.88495
_cell_angle_alpha  122.04507
_cell_angle_beta   122.04414
_cell_angle_gamma  89.95334
_cell_volume       242.95379
_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 0.73444 0.23320 0.96773 1.00000
  Nd2 Nd 0.23352 0.23352 0.96789 1.00000
  Nd3 Nd 0.73419 0.73419 0.96768 1.00000
  Nd4 Nd 0.23320 0.73444 0.96773 1.00000
  Nd5 Nd 0.74430 0.74430 0.48829 1.00000
  Bi1 Bi 0.23631 0.73642 0.47274 1.00000
  Bi2 Bi 0.73642 0.23631 0.47274 1.00000
  Rh1 Rh 0.12462 0.12462 0.24921 1.00000
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