Navigation

HEAS Data Platform · Materials Science Database

La3NpBi12

Alexandria ALEX

Alex-ID: agm044648362 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La3NpBi12
Alex-ID
agm044648362
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
498.33
ų
Cell a
5.0100
Å
Cell b
5.0100
Å
Cell c
19.8540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NpBi12
La
3.00 · 18.8%
Np
1.00 · 6.3%
Bi
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4237
eV/atom
Corrected total energy
-81.0733
eV
Raw total energy
-81.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1446
Total magnetisation
4.0383
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

LaBi2 Np2Bi Bi

Computed at

2024-11-15 04:51:53.444052

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: agm044648362).

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 agm044648362
data_agm044648362
_cell_length_a     5.00996
_cell_length_b     5.00996
_cell_length_c     19.85396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       498.32913
_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 0.50000 0.50000 0.24661 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.75339 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.24692 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.00000 0.75308 1.00000
  Bi5 Bi 0.00000 0.50000 0.11981 1.00000
  Bi6 Bi 0.00000 0.50000 0.37329 1.00000
  Bi7 Bi 0.00000 0.50000 0.62671 1.00000
  Bi8 Bi 0.00000 0.50000 0.88019 1.00000
  Bi9 Bi 0.50000 0.00000 0.11981 1.00000
  Bi10 Bi 0.50000 0.00000 0.37329 1.00000
  Bi11 Bi 0.50000 0.00000 0.62671 1.00000
  Bi12 Bi 0.50000 0.00000 0.88019 1.00000
Get direct link