Navigation

HEAS Data Platform · Materials Science Database

Np3U2Bi3

Alexandria ALEX

Alex-ID: agm009434045 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Np3U2Bi3
Alex-ID
agm009434045
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.57
ų
Cell a
10.3172
Å
Cell b
10.3172
Å
Cell c
10.3172
Å
α angle
159.20
°
β angle
148.66
°
γ angle
37.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3U2Bi3
Np
3.00 · 37.5%
U
2.00 · 25.0%
Bi
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-73.0338
eV
Raw total energy
-73.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
21.7265
Total magnetisation
11.2021
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

U2Bi Bi Np2Bi

Computed at

2024-03-10 05:19:55.899396

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: agm009434045).

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 agm009434045
data_agm009434045
_cell_length_a     10.31715
_cell_length_b     10.31715
_cell_length_c     10.31715
_cell_angle_alpha  159.19979
_cell_angle_beta   148.65894
_cell_angle_gamma  37.91617
_cell_volume       202.57205
_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
  Np1 Np 0.86053 0.86053 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.13947 0.13947 0.00000 1.00000
  U1 U 0.77520 0.27520 0.50000 1.00000
  U2 U 0.22480 0.72480 0.50000 1.00000
  Bi1 Bi 0.36157 0.36157 0.00000 1.00000
  Bi2 Bi 0.63843 0.63843 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
Get direct link