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Nd5Bi4N

Alexandria ALEX

Alex-ID: agm003661081 · Space group: I4 (#79)

Basic Information

Formula
Nd5Bi4N
Alex-ID
agm003661081
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
313.23
ų
Cell a
6.4781
Å
Cell b
7.6710
Å
Cell c
7.6710
Å
α angle
79.73
°
β angle
65.02
°
γ angle
65.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Bi4N
Nd
5.00 · 50.0%
Bi
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.9009
eV/atom
Corrected total energy
-56.3474
eV
Raw total energy
-56.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1431
eV
DOS at Fermi level
2.3146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Nd2BiN NdBi

Computed at

2022-04-07 15:33:24.916033

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: agm003661081).

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 agm003661081
data_agm003661081
_cell_length_a     6.47812
_cell_length_b     7.67100
_cell_length_c     7.67100
_cell_angle_alpha  79.72964
_cell_angle_beta   65.02342
_cell_angle_gamma  65.02342
_cell_volume       313.23459
_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 0.90532 0.35371 0.83806 1.00000
  Nd2 Nd 0.25902 0.83806 0.64629 1.00000
  Nd3 Nd 0.74338 0.16194 0.35371 1.00000
  Nd4 Nd 0.09709 0.64629 0.16194 1.00000
  Nd5 Nd 0.42106 0.00000 1.00000 1.00000
  Bi1 Bi 0.42025 0.39340 0.77565 1.00000
  Bi2 Bi 0.81365 0.77565 0.60660 1.00000
  Bi3 Bi 0.19590 0.22435 0.39340 1.00000
  Bi4 Bi 0.58930 0.60660 0.22435 1.00000
  N1 N 0.06534 0.00000 0.00000 1.00000
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