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La4NpBi5

Alexandria ALEX

Alex-ID: agm065447142 · Space group: I4/mmm (#139)

Basic Information

Formula
La4NpBi5
Alex-ID
agm065447142
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
360.29
ų
Cell a
16.8323
Å
Cell b
16.8323
Å
Cell c
16.8323
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NpBi5
La
4.00 · 40.0%
Np
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.8099
eV/atom
Corrected total energy
-60.1548
eV
Raw total energy
-60.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1947
Total magnetisation
3.8834
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

LaBi2 Np2Bi LaBi

Computed at

2024-12-03 09:56:45

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: agm065447142).

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 agm065447142
data_agm065447142
_cell_length_a     16.83226
_cell_length_b     16.83226
_cell_length_c     16.83226
_cell_angle_alpha  164.04461
_cell_angle_beta   164.04461
_cell_angle_gamma  22.63846
_cell_volume       360.29434
_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 0.40019 0.40019 0.00000 1.00000
  La2 La 0.80059 0.80059 0.00000 1.00000
  La3 La 0.19941 0.19941 0.00000 1.00000
  La4 La 0.59981 0.59981 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.09766 0.09766 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.90234 0.90234 0.00000 1.00000
  Bi4 Bi 0.30013 0.30013 0.00000 1.00000
  Bi5 Bi 0.69987 0.69987 0.00000 1.00000
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