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La2NpBi3

Alexandria ALEX

Alex-ID: agm035388652 · Space group: Immm (#71)

Basic Information

Formula
La2NpBi3
Alex-ID
agm035388652
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.81
ų
Cell a
8.0501
Å
Cell b
8.0501
Å
Cell c
8.0501
Å
α angle
146.47
°
β angle
131.82
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NpBi3
La
2.00 · 33.3%
Np
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.6480
eV/atom
Corrected total energy
-38.3268
eV
Raw total energy
-38.3268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
11.6341
Total magnetisation
3.9399
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

LaBi2 Np2Bi LaBi

Computed at

2025-04-13 16:25:10

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: agm035388652).

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 agm035388652
data_agm035388652
_cell_length_a     8.05012
_cell_length_b     8.05012
_cell_length_c     8.05012
_cell_angle_alpha  146.46758
_cell_angle_beta   131.81854
_cell_angle_gamma  59.97704
_cell_volume       212.81354
_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 0.83195 0.83195 0.00000 1.00000
  La2 La 0.16805 0.16805 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.33983 0.83983 0.50000 1.00000
  Bi2 Bi 0.66017 0.16017 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
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