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Nd4BiH

Alexandria ALEX

Alex-ID: agm003756629 · Space group: C2/c (#15)

Basic Information

Formula
Nd4BiH
Alex-ID
agm003756629
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
337.82
ų
Cell a
6.2484
Å
Cell b
6.2849
Å
Cell c
10.4191
Å
α angle
118.57
°
β angle
107.39
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4BiH
Nd
8.00 · 66.7%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-55.5214
eV
Raw total energy
-55.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
11.0217
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1803_spg15

Decomposition

Nd5Bi3 Nd NdH2

Computed at

2022-04-18 13:51:22.164198

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: agm003756629).

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 agm003756629
data_agm003756629
_cell_length_a     6.24842
_cell_length_b     6.28491
_cell_length_c     10.41911
_cell_angle_alpha  118.57481
_cell_angle_beta   107.38517
_cell_angle_gamma  90.05816
_cell_volume       337.81728
_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 0.60709 0.06728 0.81430 1.00000
  Nd2 Nd 0.79414 0.43360 0.18529 1.00000
  Nd3 Nd 0.39291 0.93272 0.18570 1.00000
  Nd4 Nd 0.20586 0.56640 0.81471 1.00000
  Nd5 Nd 0.90459 0.89370 0.58512 1.00000
  Nd6 Nd 0.31961 0.60618 0.41515 1.00000
  Nd7 Nd 0.09541 0.10630 0.41488 1.00000
  Nd8 Nd 0.68039 0.39382 0.58485 1.00000
  Bi1 Bi 0.78533 0.75058 0.99982 1.00000
  Bi2 Bi 0.21467 0.24942 0.00018 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
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