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LaPr(NpBi2)2

Alexandria ALEX

Alex-ID: agm014445151 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaPr(NpBi2)2
Alex-ID
agm014445151
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.05
ų
Cell a
7.9616
Å
Cell b
7.9616
Å
Cell c
7.9616
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(NpBi2)2
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Np
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.4209
eV/atom
Corrected total energy
-54.4843
eV
Raw total energy
-54.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
22.8888
Total magnetisation
7.9857
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

LaBi2 PrBi Np2Bi

Computed at

2025-07-01 04:19:35

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: agm014445151).

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 agm014445151
data_agm014445151
_cell_length_a     7.96158
_cell_length_b     7.96158
_cell_length_c     7.96158
_cell_angle_alpha  131.76707
_cell_angle_beta   131.76707
_cell_angle_gamma  70.59716
_cell_volume       275.04945
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Np2 Np 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25089 0.25089 0.00000 1.00000
  Bi4 Bi 0.74911 0.74911 0.00000 1.00000
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