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Nd4Cu3Bi8

Alexandria ALEX

Alex-ID: agm008624176 · Space group: I-42m (#121)

Basic Information

Formula
Nd4Cu3Bi8
Alex-ID
agm008624176
Elements
3
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
415.05
ų
Cell a
10.7885
Å
Cell b
10.7885
Å
Cell c
10.7885
Å
α angle
144.80
°
β angle
144.80
°
γ angle
50.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cu3Bi8
Nd
4.00 · 26.7%
Cu
3.00 · 20.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-70.2489
eV
Raw total energy
-70.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_8_spg121

Decomposition

NdBi2 Cu

Computed at

2024-10-03 18:56:44.016966

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: agm008624176).

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 agm008624176
data_agm008624176
_cell_length_a     10.78849
_cell_length_b     10.78849
_cell_length_c     10.78849
_cell_angle_alpha  144.80309
_cell_angle_beta   144.80309
_cell_angle_gamma  50.62807
_cell_volume       415.05231
_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 0.37047 0.37047 0.50778 1.00000
  Nd2 Nd 0.86270 0.86270 0.49222 1.00000
  Nd3 Nd 0.13730 0.62953 0.00000 1.00000
  Nd4 Nd 0.62953 0.13730 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.67935 0.67935 0.51011 1.00000
  Bi2 Bi 0.16924 0.16924 0.48989 1.00000
  Bi3 Bi 0.83076 0.32065 0.00000 1.00000
  Bi4 Bi 0.32065 0.83076 0.00000 1.00000
  Bi5 Bi 0.24956 0.24956 0.00000 1.00000
  Bi6 Bi 0.75044 0.75044 0.00000 1.00000
  Bi7 Bi 0.25000 0.75000 0.50000 1.00000
  Bi8 Bi 0.75000 0.25000 0.50000 1.00000
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