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Nd4Bi8Rh3

Alexandria ALEX

Alex-ID: agm005708453 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd4Bi8Rh3
Alex-ID
agm005708453
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
417.58
ų
Cell a
4.6444
Å
Cell b
4.6444
Å
Cell c
19.3592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Bi8Rh3
Nd
4.00 · 26.7%
Bi
8.00 · 53.3%
Rh
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.5937
eV/atom
Corrected total energy
-81.0967
eV
Raw total energy
-81.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8615
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

NdBi Bi2Rh NdBiRh

Computed at

2023-06-29 19:11:18.953435

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: agm005708453).

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 agm005708453
data_agm005708453
_cell_length_a     4.64437
_cell_length_b     4.64437
_cell_length_c     19.35920
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00000
_cell_volume       417.58071
_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 0.50000 1.00000 0.38473 1.00000
  Nd2 Nd 0.50000 1.00000 0.88836 1.00000
  Nd3 Nd 1.00000 0.50000 0.11164 1.00000
  Nd4 Nd 1.00000 0.50000 0.61527 1.00000
  Bi1 Bi 0.50000 1.00000 0.07261 1.00000
  Bi2 Bi 0.50000 0.00000 0.58069 1.00000
  Bi3 Bi 1.00000 0.50000 0.41931 1.00000
  Bi4 Bi 1.00000 0.50000 0.92739 1.00000
  Bi5 Bi 0.50000 0.50000 0.24731 1.00000
  Bi6 Bi 0.50000 0.50000 0.75269 1.00000
  Bi7 Bi 0.00000 1.00000 0.24783 1.00000
  Bi8 Bi 1.00000 0.00000 0.75217 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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