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Nd2Bi2HN

Alexandria ALEX

Alex-ID: agm007000417 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Nd2Bi2HN
Alex-ID
agm007000417
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
293.31
ų
Cell a
8.9064
Å
Cell b
8.9064
Å
Cell c
8.9064
Å
α angle
139.54
°
β angle
139.78
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Bi2HN
Nd
4.00 · 33.3%
Bi
4.00 · 33.3%
H
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.8729
eV/atom
Corrected total energy
-67.4729
eV
Raw total energy
-67.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
2.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

Nd2BiHN Bi

Computed at

2024-03-16 10:28:23.089177

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: agm007000417).

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 agm007000417
data_agm007000417
_cell_length_a     8.90637
_cell_length_b     8.90637
_cell_length_c     8.90637
_cell_angle_alpha  139.54334
_cell_angle_beta   139.77992
_cell_angle_gamma  58.36765
_cell_volume       293.30525
_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 0.93014 0.65319 0.72305 1.00000
  Nd2 Nd 0.43014 0.20709 0.77695 1.00000
  Nd3 Nd 0.56986 0.79291 0.22305 1.00000
  Nd4 Nd 0.06986 0.34681 0.27695 1.00000
  Bi1 Bi 0.78398 0.98205 0.19807 1.00000
  Bi2 Bi 0.21602 0.01795 0.80193 1.00000
  Bi3 Bi 0.71602 0.41409 0.69807 1.00000
  Bi4 Bi 0.28398 0.58591 0.30193 1.00000
  H1 H 0.25000 0.00000 0.25000 1.00000
  H2 H 0.75000 0.00000 0.75000 1.00000
  N1 N 0.25000 0.50000 0.75000 1.00000
  N2 N 0.75000 0.50000 0.25000 1.00000
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