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LaNdBi2

Alexandria ALEX

Alex-ID: agm005668655 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LaNdBi2
Alex-ID
agm005668655
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
286.40
ų
Cell a
4.6296
Å
Cell b
4.6296
Å
Cell c
15.4295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdBi2
La
2.00 · 25.0%
Nd
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.9563
eV/atom
Corrected total energy
-42.5739
eV
Raw total energy
-42.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
1.3537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

LaNd3Bi4 LaBi

Computed at

2023-07-12 04:36:26.278914

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: agm005668655).

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 agm005668655
data_agm005668655
_cell_length_a     4.62962
_cell_length_b     4.62962
_cell_length_c     15.42945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.39875
_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 0.66667 0.33333 0.25000 1.00000
  La2 La 0.33333 0.66667 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33333 0.66667 0.37914 1.00000
  Bi2 Bi 0.66667 0.33333 0.87914 1.00000
  Bi3 Bi 0.66667 0.33333 0.62086 1.00000
  Bi4 Bi 0.33333 0.66667 0.12086 1.00000
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