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Nd6Bi5Cl

Alexandria ALEX

Alex-ID: agm006129368 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Bi5Cl
Alex-ID
agm006129368
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.37
ų
Cell a
7.9022
Å
Cell b
7.9173
Å
Cell c
7.9033
Å
α angle
59.94
°
β angle
80.37
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Bi5Cl
Nd
6.00 · 50.0%
Bi
5.00 · 41.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.0725
eV/atom
Corrected total energy
-62.1633
eV
Raw total energy
-62.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
3.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Nd5Bi3 NdBi NdCl3

Computed at

2023-08-24 12:22:05.060427

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: agm006129368).

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 agm006129368
data_agm006129368
_cell_length_a     7.90225
_cell_length_b     7.91728
_cell_length_c     7.90329
_cell_angle_alpha  59.94142
_cell_angle_beta   80.36526
_cell_angle_gamma  70.47962
_cell_volume       403.36691
_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 0.74956 0.08321 0.33689 1.00000
  Nd2 Nd 0.25044 0.57990 0.33689 1.00000
  Nd3 Nd 0.25532 0.25298 1.00000 1.00000
  Nd4 Nd 0.74468 0.74702 0.00000 1.00000
  Nd5 Nd 0.74956 0.42010 0.66311 1.00000
  Nd6 Nd 0.25044 0.91679 0.66311 1.00000
  Bi1 Bi 0.50000 0.16712 0.66576 1.00000
  Bi2 Bi 1.00000 0.33360 0.33281 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.66640 0.66719 1.00000
  Bi5 Bi 0.50000 0.83288 0.33424 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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