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Np3(USe4)2

Alexandria ALEX

Alex-ID: agm005640407 · Space group: Cmmm (#65)

Basic Information

Formula
Np3(USe4)2
Alex-ID
agm005640407
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
335.78
ų
Cell a
4.8946
Å
Cell b
9.8077
Å
Cell c
8.5426
Å
α angle
125.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(USe4)2
Np
3.00 · 23.1%
U
2.00 · 15.4%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-1.0254
eV/atom
Corrected total energy
-102.6541
eV
Raw total energy
-102.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
34.5268
Total magnetisation
7.6070
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Np2USe5 U7Se12 Np2Se3

Computed at

2023-06-16 10:46:22.938947

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: agm005640407).

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 agm005640407
data_agm005640407
_cell_length_a     4.89457
_cell_length_b     9.80768
_cell_length_c     8.54264
_cell_angle_alpha  125.03485
_cell_angle_beta   89.99990
_cell_angle_gamma  90.00000
_cell_volume       335.77810
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 1.00000 0.26402 1.00000 1.00000
  Np3 Np 0.00000 0.73598 0.00000 1.00000
  U1 U 0.50000 0.26079 0.52159 1.00000
  U2 U 0.50000 0.73921 0.47841 1.00000
  Se1 Se 0.00000 0.62669 0.25336 1.00000
  Se2 Se 1.00000 0.37331 0.74664 1.00000
  Se3 Se 1.00000 0.12148 0.24296 1.00000
  Se4 Se 0.00000 0.87852 0.75704 1.00000
  Se5 Se 0.50000 0.63260 0.75004 1.00000
  Se6 Se 0.50000 0.11744 0.75004 1.00000
  Se7 Se 0.50000 0.88256 0.24996 1.00000
  Se8 Se 0.50000 0.36740 0.24996 1.00000
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