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Nd3BiRh8

Alexandria ALEX

Alex-ID: agm005990928 · Space group: R3m (#160)

Basic Information

Formula
Nd3BiRh8
Alex-ID
agm005990928
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.93
ų
Cell a
5.4101
Å
Cell b
5.4101
Å
Cell c
9.3702
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3BiRh8
Nd
3.00 · 25.0%
Bi
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.5104
eV/atom
Corrected total energy
-83.1343
eV
Raw total energy
-83.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
7.2686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Nd4Bi6Rh7 NdRh3 NdRh2

Computed at

2023-09-09 16:08:21.761406

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: agm005990928).

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 agm005990928
data_agm005990928
_cell_length_a     5.41009
_cell_length_b     5.41009
_cell_length_c     9.37025
_cell_angle_alpha  73.22078
_cell_angle_beta   73.22078
_cell_angle_gamma  60.00000
_cell_volume       223.93055
_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 0.37587 0.37587 0.87238 1.00000
  Nd2 Nd 0.99655 0.99655 0.01036 1.00000
  Nd3 Nd 0.50277 0.50277 0.49171 1.00000
  Bi1 Bi 0.87249 0.87249 0.38254 1.00000
  Rh1 Rh 0.93886 0.43707 0.18701 1.00000
  Rh2 Rh 0.43825 0.93767 0.68642 1.00000
  Rh3 Rh 0.43707 0.43707 0.18701 1.00000
  Rh4 Rh 0.93767 0.93767 0.68642 1.00000
  Rh5 Rh 0.18799 0.18799 0.43602 1.00000
  Rh6 Rh 0.68776 0.68776 0.93672 1.00000
  Rh7 Rh 0.43707 0.93886 0.18701 1.00000
  Rh8 Rh 0.93767 0.43825 0.68642 1.00000
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