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La(Nd4Bi3)2

Alexandria ALEX

Alex-ID: agm003699014 · Space group: R-3 (#148)

Basic Information

Formula
La(Nd4Bi3)2
Alex-ID
agm003699014
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
539.83
ų
Cell a
8.4594
Å
Cell b
8.4594
Å
Cell c
9.9864
Å
α angle
64.94
°
β angle
64.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd4Bi3)2
La
1.00 · 6.7%
Nd
8.00 · 53.3%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
-0.6184
eV/atom
Corrected total energy
-75.6683
eV
Raw total energy
-75.6683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7802
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_76_spg148

Decomposition

LaNd3Bi4 Nd5Bi3 LaBi

Computed at

2022-04-13 11:50:33.483217

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: agm003699014).

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 agm003699014
data_agm003699014
_cell_length_a     8.45941
_cell_length_b     8.45941
_cell_length_c     9.98644
_cell_angle_alpha  64.94142
_cell_angle_beta   64.94142
_cell_angle_gamma  60.00000
_cell_volume       539.83383
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.54755 0.20845 0.36755 1.00000
  Nd2 Nd 0.79155 0.12355 0.63245 1.00000
  Nd3 Nd 0.12355 0.45245 0.63245 1.00000
  Nd4 Nd 0.66662 0.66662 0.00014 1.00000
  Nd5 Nd 0.33338 0.33338 0.99986 1.00000
  Nd6 Nd 0.87645 0.54755 0.36755 1.00000
  Nd7 Nd 0.20845 0.87645 0.36755 1.00000
  Nd8 Nd 0.45245 0.79155 0.63245 1.00000
  Bi1 Bi 0.40498 0.06708 0.79668 1.00000
  Bi2 Bi 0.93292 0.26874 0.20332 1.00000
  Bi3 Bi 0.26874 0.59502 0.20332 1.00000
  Bi4 Bi 0.73126 0.40498 0.79668 1.00000
  Bi5 Bi 0.06708 0.73126 0.79668 1.00000
  Bi6 Bi 0.59502 0.93292 0.20332 1.00000
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