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Nd4Bi2N

Alexandria ALEX

Alex-ID: agm003444583 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Bi2N
Alex-ID
agm003444583
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.30
ų
Cell a
4.0361
Å
Cell b
8.5740
Å
Cell c
8.4886
Å
α angle
134.30
°
β angle
103.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Bi2N
Nd
4.00 · 57.1%
Bi
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.9061
eV/atom
Corrected total energy
-41.1465
eV
Raw total energy
-41.1465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Nd5Bi3N Nd6N5 Nd5Bi3

Computed at

2022-02-18 08:55:08.993385

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: agm003444583).

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 agm003444583
data_agm003444583
_cell_length_a     4.03615
_cell_length_b     8.57400
_cell_length_c     8.48863
_cell_angle_alpha  134.30144
_cell_angle_beta   103.75310
_cell_angle_gamma  90.00000
_cell_volume       198.29615
_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 0.94700 0.20909 0.89400 1.00000
  Nd2 Nd 0.05300 0.79091 0.10600 1.00000
  Nd3 Nd 0.64190 0.23117 0.28380 1.00000
  Nd4 Nd 0.35810 0.76883 0.71620 1.00000
  Bi1 Bi 0.66034 0.64739 0.32068 1.00000
  Bi2 Bi 0.33966 0.35261 0.67932 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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