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Sm3Np8U

Alexandria ALEX

Alex-ID: agm012898536 · Space group: P1 (#1)

Basic Information

Formula
Sm3Np8U
Alex-ID
agm012898536
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.53
ų
Cell a
5.4396
Å
Cell b
5.5924
Å
Cell c
13.5914
Å
α angle
130.80
°
β angle
69.14
°
γ angle
117.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Np8U
Sm
3.00 · 25.0%
Np
8.00 · 66.7%
U
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3270
eV/atom
Formation energy
0.3270
eV/atom
Corrected total energy
-125.0610
eV
Raw total energy
-125.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
32.1068
Total magnetisation
3.8737
μB

Additional Information

Prototype ID

AB3C8_866_spg1

Decomposition

Sm Np U

Computed at

2024-07-20 03:44:31.669429

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: agm012898536).

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 agm012898536
data_agm012898536
_cell_length_a     5.43962
_cell_length_b     5.59239
_cell_length_c     13.59135
_cell_angle_alpha  130.79960
_cell_angle_beta   69.14323
_cell_angle_gamma  117.58292
_cell_volume       276.52963
_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 0.42254 0.50437 0.42637 1.00000
  Sm2 Sm 0.77206 0.92314 0.25870 1.00000
  Sm3 Sm 0.71537 0.41468 0.58164 1.00000
  Np1 Np 0.34300 0.18111 0.11924 1.00000
  Np2 Np 0.43833 0.89710 0.88581 1.00000
  Np3 Np 0.04740 0.13896 0.64347 1.00000
  Np4 Np 0.91345 0.24867 0.11016 1.00000
  Np5 Np 0.88735 0.85382 0.87412 1.00000
  Np6 Np 0.10127 0.79439 0.40053 1.00000
  Np7 Np 0.27753 0.64520 0.06794 1.00000
  Np8 Np 0.77425 0.34710 0.85441 1.00000
  U1 U 0.30574 0.07836 0.74729 1.00000
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