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Np3U5Nb

Alexandria ALEX

Alex-ID: agm072201017 · Space group: Cm (#8)

Basic Information

Formula
Np3U5Nb
Alex-ID
agm072201017
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.36
ų
Cell a
4.7270
Å
Cell b
5.2243
Å
Cell c
8.8476
Å
α angle
96.77
°
β angle
105.48
°
γ angle
116.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3U5Nb
Np
3.00 · 33.3%
U
5.00 · 55.6%
Nb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.1235
eV/atom
Corrected total energy
-104.2213
eV
Raw total energy
-104.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
22.7451
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_1076_spg8

Decomposition

Np U Nb

Computed at

2024-09-25 22:29:14.002059

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: agm072201017).

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 agm072201017
data_agm072201017
_cell_length_a     4.72700
_cell_length_b     5.22430
_cell_length_c     8.84763
_cell_angle_alpha  96.76677
_cell_angle_beta   105.47883
_cell_angle_gamma  116.92336
_cell_volume       180.35856
_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 0.14228 0.33567 0.70957 1.00000
  Np2 Np 0.46336 0.88493 0.79996 1.00000
  Np3 Np 0.09017 0.03434 0.90417 1.00000
  U1 U 0.63996 0.44129 0.59756 1.00000
  U2 U 0.13935 0.64476 0.39226 1.00000
  U3 U 0.58303 0.82982 0.09462 1.00000
  U4 U 0.80723 0.93875 0.43336 1.00000
  U5 U 0.92246 0.52681 0.07701 1.00000
  Nb1 Nb 0.36363 0.23874 0.24684 1.00000
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