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Np5(UBi)2

Alexandria ALEX

Alex-ID: agm009797375 · Space group: C2/m (#12)

Basic Information

Formula
Np5(UBi)2
Alex-ID
agm009797375
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.50
ų
Cell a
7.1357
Å
Cell b
7.1357
Å
Cell c
8.0704
Å
α angle
81.55
°
β angle
81.55
°
γ angle
31.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(UBi)2
Np
5.00 · 55.6%
U
2.00 · 22.2%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
0.1851
eV/atom
Corrected total energy
-93.3763
eV
Raw total energy
-93.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.8690
Total magnetisation
5.5439
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

Np U Np2Bi

Computed at

2024-03-10 04:57:14.221158

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: agm009797375).

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 agm009797375
data_agm009797375
_cell_length_a     7.13568
_cell_length_b     7.13568
_cell_length_c     8.07040
_cell_angle_alpha  81.54531
_cell_angle_beta   81.54531
_cell_angle_gamma  31.71680
_cell_volume       213.49533
_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 0.38609 0.38609 0.04517 1.00000
  Np2 Np 0.61391 0.61391 0.95483 1.00000
  Np3 Np 0.20671 0.20671 0.64545 1.00000
  Np4 Np 0.79329 0.79329 0.35455 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.41025 0.41025 0.34118 1.00000
  U2 U 0.58975 0.58975 0.65882 1.00000
  Bi1 Bi 0.11151 0.11151 0.30343 1.00000
  Bi2 Bi 0.88849 0.88849 0.69657 1.00000
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