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NpUSe6

Alexandria ALEX

Alex-ID: agm005815768 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
NpUSe6
Alex-ID
agm005815768
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
196.62
ų
Cell a
4.0023
Å
Cell b
4.0037
Å
Cell c
12.4321
Å
α angle
90.00
°
β angle
99.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpUSe6
Np
1.00 · 12.5%
U
1.00 · 12.5%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.8577
eV/atom
Corrected total energy
-52.0345
eV
Raw total energy
-52.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
15.3634
Total magnetisation
5.8804
μB

Additional Information

Prototype ID

ABC6_96_spg38

Decomposition

NpSe3 USe3

Computed at

2023-07-25 02:59:31.376816

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: agm005815768).

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 agm005815768
data_agm005815768
_cell_length_a     4.00231
_cell_length_b     4.00374
_cell_length_c     12.43207
_cell_angle_alpha  90.00000
_cell_angle_beta   99.26305
_cell_angle_gamma  90.00000
_cell_volume       196.61623
_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 0.82849 0.00000 0.65698 1.00000
  U1 U 0.17197 0.50000 0.34394 1.00000
  Se1 Se 0.58245 0.50000 0.16490 1.00000
  Se2 Se 0.41797 0.00000 0.83594 1.00000
  Se3 Se 0.29415 0.50000 0.58830 1.00000
  Se4 Se 0.70455 0.00000 0.40910 1.00000
  Se5 Se 0.91802 0.50000 0.83603 1.00000
  Se6 Se 0.08241 0.00000 0.16482 1.00000
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