Navigation

HEAS Data Platform · Materials Science Database

Np3(USe3)2

Alexandria ALEX

Alex-ID: agm005602103 · Space group: C2/m (#12)

Basic Information

Formula
Np3(USe3)2
Alex-ID
agm005602103
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.19
ų
Cell a
6.9657
Å
Cell b
6.9711
Å
Cell c
7.1042
Å
α angle
80.54
°
β angle
70.79
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(USe3)2
Np
3.00 · 27.3%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-1.0474
eV/atom
Corrected total energy
-93.8638
eV
Raw total energy
-93.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
39.5481
Total magnetisation
-8.6447
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

NpUSe3 U2Se3 Np2Se

Computed at

2023-06-12 23:53:09.677144

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: agm005602103).

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 agm005602103
data_agm005602103
_cell_length_a     6.96570
_cell_length_b     6.97114
_cell_length_c     7.10421
_cell_angle_alpha  80.53769
_cell_angle_beta   70.78859
_cell_angle_gamma  60.02585
_cell_volume       282.19110
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.33182 0.33635 0.00000 1.00000
  Np3 Np 0.66818 0.66365 1.00000 1.00000
  U1 U 0.16594 0.66812 0.50000 1.00000
  U2 U 0.83406 0.33188 0.50000 1.00000
  Se1 Se 0.42041 0.67496 0.73956 1.00000
  Se2 Se 0.74484 1.00000 0.74321 1.00000
  Se3 Se 0.09537 0.32504 0.73956 1.00000
  Se4 Se 0.25516 0.00000 0.25679 1.00000
  Se5 Se 0.57959 0.32504 0.26044 1.00000
  Se6 Se 0.90463 0.67496 0.26044 1.00000
Get direct link