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LaCe2NdBi4

Alexandria ALEX

Alex-ID: agm021017348 · Space group: I4/mmm (#139)

Basic Information

Formula
LaCe2NdBi4
Alex-ID
agm021017348
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
281.06
ų
Cell a
8.0198
Å
Cell b
8.0198
Å
Cell c
8.0198
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2NdBi4
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Nd
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8919
eV/atom
Corrected total energy
-44.2267
eV
Raw total energy
-44.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.4868
Total magnetisation
1.7422
μB

Additional Information

Prototype ID

ABC2D4_212_spg8

Decomposition

La2CeBi3 Ce3Nd2Bi5

Computed at

2025-02-05 12:18:59

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: agm021017348).

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 agm021017348
data_agm021017348
_cell_length_a     8.01984
_cell_length_b     8.01984
_cell_length_c     8.01984
_cell_angle_alpha  131.77627
_cell_angle_beta   131.77627
_cell_angle_gamma  70.58262
_cell_volume       281.05639
_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
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25153 0.25153 0.00000 1.00000
  Bi4 Bi 0.74847 0.74847 0.00000 1.00000
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