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Sm2Np4U5

Alexandria ALEX

Alex-ID: agm013021584 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Np4U5
Alex-ID
agm013021584
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.70
ų
Cell a
11.0127
Å
Cell b
11.0127
Å
Cell c
6.5429
Å
α angle
77.52
°
β angle
77.52
°
γ angle
18.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np4U5
Sm
2.00 · 18.2%
Np
4.00 · 36.4%
U
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3596
eV/atom
Formation energy
0.3596
eV/atom
Corrected total energy
-113.6951
eV
Raw total energy
-113.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.1451
Total magnetisation
4.5076
μB

Additional Information

Prototype ID

A2B4C5_309_spg12

Decomposition

Sm Np U

Computed at

2024-06-01 22:31:25.422066

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: agm013021584).

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 agm013021584
data_agm013021584
_cell_length_a     11.01274
_cell_length_b     11.01274
_cell_length_c     6.54294
_cell_angle_alpha  77.51621
_cell_angle_beta   77.51621
_cell_angle_gamma  18.97158
_cell_volume       251.70431
_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
  Sm1 Sm 0.60620 0.60620 0.04517 1.00000
  Sm2 Sm 0.39380 0.39380 0.95483 1.00000
  Np1 Np 0.70250 0.70250 0.65549 1.00000
  Np2 Np 0.02601 0.02601 0.74696 1.00000
  Np3 Np 0.29750 0.29750 0.34451 1.00000
  Np4 Np 0.97399 0.97399 0.25304 1.00000
  U1 U 0.13650 0.13650 0.52191 1.00000
  U2 U 0.86350 0.86350 0.47809 1.00000
  U3 U 0.25597 0.25597 0.84300 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  U5 U 0.74403 0.74403 0.15700 1.00000
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