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La2NdNpBi4

Alexandria ALEX

Alex-ID: agm017455052 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2NdNpBi4
Alex-ID
agm017455052
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
282.39
ų
Cell a
8.0340
Å
Cell b
8.0340
Å
Cell c
8.0340
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdNpBi4
La
2.00 · 25.0%
Nd
1.00 · 12.5%
Np
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.7188
eV/atom
Corrected total energy
-48.8420
eV
Raw total energy
-48.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
10.9334
Total magnetisation
3.9375
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

LaNd3Bi4 LaBi2 LaBi Np2Bi

Computed at

2025-03-29 08:13:40

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: agm017455052).

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 agm017455052
data_agm017455052
_cell_length_a     8.03402
_cell_length_b     8.03402
_cell_length_c     8.03402
_cell_angle_alpha  131.79593
_cell_angle_beta   131.79593
_cell_angle_gamma  70.55153
_cell_volume       282.38744
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 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 0.24633 0.24633 0.00000 1.00000
  Bi4 Bi 0.75367 0.75367 0.00000 1.00000
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