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Np4U4Bi3

Alexandria ALEX

Alex-ID: agm009708100 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Np4U4Bi3
Alex-ID
agm009708100
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.17
ų
Cell a
3.6239
Å
Cell b
5.8592
Å
Cell c
13.1844
Å
α angle
74.45
°
β angle
85.06
°
γ angle
76.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U4Bi3
Np
4.00 · 36.4%
U
4.00 · 36.4%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-108.1976
eV
Raw total energy
-108.1976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4848
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

U2Bi U Np2Bi

Computed at

2024-03-23 15:22:34.218657

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: agm009708100).

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 agm009708100
data_agm009708100
_cell_length_a     3.62392
_cell_length_b     5.85918
_cell_length_c     13.18435
_cell_angle_alpha  74.45038
_cell_angle_beta   85.05610
_cell_angle_gamma  76.50347
_cell_volume       262.16862
_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 0.28763 0.21438 0.16663 1.00000
  Np2 Np 0.12033 0.78728 0.51452 1.00000
  Np3 Np 0.87967 0.21272 0.48548 1.00000
  Np4 Np 0.71237 0.78562 0.83337 1.00000
  U1 U 0.69162 0.50577 0.11011 1.00000
  U2 U 0.30838 0.49423 0.88989 1.00000
  U3 U 0.59965 0.73205 0.65272 1.00000
  U4 U 0.40035 0.26795 0.34728 1.00000
  Bi1 Bi 0.74916 0.74598 0.31282 1.00000
  Bi2 Bi 0.25084 0.25402 0.68718 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
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