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Nd5Bi2N

Alexandria ALEX

Alex-ID: agm003472295 · Space group: Fmmm (#69)

Basic Information

Formula
Nd5Bi2N
Alex-ID
agm003472295
Elements
3
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
475.14
ų
Cell a
5.9169
Å
Cell b
5.8872
Å
Cell c
15.7769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Bi2N
Nd
10.00 · 62.5%
Bi
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2296
eV/atom
Formation energy
-0.6768
eV/atom
Corrected total energy
-89.9821
eV
Raw total energy
-89.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
14.5275
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C5_483_spg69

Decomposition

Nd6N5 Nd5Bi3 Nd

Computed at

2022-02-22 12:19:22.853189

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: agm003472295).

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 agm003472295
data_agm003472295
_cell_length_a     5.91687
_cell_length_b     5.88722
_cell_length_c     15.77687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.16678
_cell_volume       475.13992
_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 0.91038 0.82076 0.86399 1.00000
  Nd2 Nd 0.91038 0.82076 0.63601 1.00000
  Nd3 Nd 0.40933 0.81867 0.36386 1.00000
  Nd4 Nd 0.40933 0.81867 0.13614 1.00000
  Nd5 Nd 0.74947 0.49893 0.25000 1.00000
  Nd6 Nd 0.25053 0.50107 0.75000 1.00000
  Nd7 Nd 0.59067 0.18133 0.63614 1.00000
  Nd8 Nd 0.59067 0.18133 0.86386 1.00000
  Nd9 Nd 0.08962 0.17924 0.13601 1.00000
  Nd10 Nd 0.08962 0.17924 0.36399 1.00000
  Bi1 Bi 0.74915 0.49830 0.44572 1.00000
  Bi2 Bi 0.74915 0.49830 0.05428 1.00000
  Bi3 Bi 0.25085 0.50170 0.55428 1.00000
  Bi4 Bi 0.25085 0.50170 0.94572 1.00000
  N1 N 0.75073 0.50147 0.75000 1.00000
  N2 N 0.24927 0.49853 0.25000 1.00000
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