Navigation

HEAS Data Platform · Materials Science Database

La2PrNdBi4

Alexandria ALEX

Alex-ID: agm030484791 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
La2PrNdBi4
Alex-ID
agm030484791
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
287.42
ų
Cell a
8.0838
Å
Cell b
8.0838
Å
Cell c
8.0838
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNdBi4
La
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.0035
eV/atom
Corrected total energy
-42.9632
eV
Raw total energy
-42.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
1.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

La3PrBi4 PrNd3Bi4

Computed at

2024-12-21 22:07:29

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: agm030484791).

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 agm030484791
data_agm030484791
_cell_length_a     8.08376
_cell_length_b     8.08376
_cell_length_c     8.08376
_cell_angle_alpha  131.82446
_cell_angle_beta   131.82446
_cell_angle_gamma  70.50642
_cell_volume       287.42425
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.99845 0.49845 0.50000 1.00000
  Bi2 Bi 0.50155 0.00155 0.50000 1.00000
  Bi3 Bi 0.74926 0.74926 0.00000 1.00000
  Bi4 Bi 0.25074 0.25074 0.00000 1.00000
Get direct link