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La(NdBi)3

Alexandria ALEX

Alex-ID: agm003547481 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La(NdBi)3
Alex-ID
agm003547481
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
510.04
ų
Cell a
9.5566
Å
Cell b
9.5566
Å
Cell c
8.4869
Å
α angle
55.74
°
β angle
55.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NdBi)3
La
2.00 · 14.3%
Nd
6.00 · 42.9%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-72.2221
eV
Raw total energy
-72.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5088
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

LaNd3Bi4 Nd5Bi3 LaBi

Computed at

2022-03-25 10:50:51.960837

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: agm003547481).

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 agm003547481
data_agm003547481
_cell_length_a     9.55657
_cell_length_b     9.55657
_cell_length_c     8.48691
_cell_angle_alpha  55.73523
_cell_angle_beta   55.73523
_cell_angle_gamma  60.00000
_cell_volume       510.03834
_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 0.33372 0.33372 0.99883 1.00000
  La2 La 0.66628 0.66628 0.00117 1.00000
  Nd1 Nd 0.34892 0.81880 0.74308 1.00000
  Nd2 Nd 0.81880 0.08919 0.74308 1.00000
  Nd3 Nd 0.08919 0.34892 0.74308 1.00000
  Nd4 Nd 0.91081 0.65108 0.25692 1.00000
  Nd5 Nd 0.18120 0.91081 0.25692 1.00000
  Nd6 Nd 0.65108 0.18120 0.25692 1.00000
  Bi1 Bi 0.29796 0.53541 0.24416 1.00000
  Bi2 Bi 0.92248 0.29796 0.24416 1.00000
  Bi3 Bi 0.53541 0.92248 0.24416 1.00000
  Bi4 Bi 0.46459 0.07752 0.75584 1.00000
  Bi5 Bi 0.07752 0.70204 0.75584 1.00000
  Bi6 Bi 0.70204 0.46459 0.75584 1.00000
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