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Np2USn9

Alexandria ALEX

Alex-ID: agm045379102 · Space group: P4/mmm (#123)

Basic Information

Formula
Np2USn9
Alex-ID
agm045379102
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
300.03
ų
Cell a
4.6346
Å
Cell b
4.6346
Å
Cell c
13.9682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2USn9
Np
2.00 · 16.7%
U
1.00 · 8.3%
Sn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-74.8428
eV
Raw total energy
-74.8428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
31.1293
Total magnetisation
10.3203
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Np(USn4)3 Np4USn15

Computed at

2024-11-05 05:38:09.090068

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: agm045379102).

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 agm045379102
data_agm045379102
_cell_length_a     4.63458
_cell_length_b     4.63458
_cell_length_c     13.96815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.02647
_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 0.50000 0.33244 1.00000
  Np2 Np 0.50000 0.50000 0.66756 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.33337 1.00000
  Sn3 Sn 0.00000 0.00000 0.66663 1.00000
  Sn4 Sn 0.00000 0.50000 0.16634 1.00000
  Sn5 Sn 0.00000 0.50000 0.50000 1.00000
  Sn6 Sn 0.00000 0.50000 0.83366 1.00000
  Sn7 Sn 0.50000 0.00000 0.16634 1.00000
  Sn8 Sn 0.50000 0.00000 0.50000 1.00000
  Sn9 Sn 0.50000 0.00000 0.83366 1.00000
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