Navigation

HEAS Data Platform · Materials Science Database

LiNdBi

Alexandria ALEX

Alex-ID: agm070281136 · Space group: I4/mmm (#139)

Basic Information

Formula
LiNdBi
Alex-ID
agm070281136
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.97
ų
Cell a
4.5211
Å
Cell b
4.5211
Å
Cell c
8.7697
Å
α angle
75.09
°
β angle
104.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdBi
Li
2.00 · 33.3%
Nd
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.6853
eV/atom
Corrected total energy
-25.2459
eV
Raw total energy
-25.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6029
Total magnetisation
0.0063
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

LiNdBi

Computed at

2025-04-16 16:02:50

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: agm070281136).

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 agm070281136
data_agm070281136
_cell_length_a     4.52114
_cell_length_b     4.52114
_cell_length_c     8.76970
_cell_angle_alpha  75.09075
_cell_angle_beta   104.90925
_cell_angle_gamma  89.99656
_cell_volume       166.97072
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33067 0.66933 0.16145 1.00000
  Nd2 Nd 0.66933 0.33067 0.83855 1.00000
  Bi1 Bi 0.87120 0.12880 0.24277 1.00000
  Bi2 Bi 0.12880 0.87120 0.75723 1.00000
Get direct link