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Sm4Np5

Alexandria ALEX

Alex-ID: agm009857797 · Space group: P-1 (#2)

Basic Information

Formula
Sm4Np5
Alex-ID
agm009857797
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.72
ų
Cell a
5.9967
Å
Cell b
5.9483
Å
Cell c
7.3819
Å
α angle
102.67
°
β angle
101.89
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Np5
Sm
4.00 · 44.4%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2984
eV/atom
Formation energy
0.2984
eV/atom
Corrected total energy
-80.9120
eV
Raw total energy
-80.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
21.4778
Total magnetisation
2.6751
μB

Additional Information

Prototype ID

A4B5_49_spg139

Decomposition

Np Sm

Computed at

2024-04-06 15:02:45

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: agm009857797).

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 agm009857797
data_agm009857797
_cell_length_a     5.99667
_cell_length_b     5.94831
_cell_length_c     7.38195
_cell_angle_alpha  102.66978
_cell_angle_beta   101.88863
_cell_angle_gamma  110.03403
_cell_volume       229.72336
_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 0.25661 0.23244 0.49245 1.00000
  Sm2 Sm 0.74339 0.76756 0.50755 1.00000
  Sm3 Sm 0.13762 0.62396 0.23997 1.00000
  Sm4 Sm 0.86238 0.37604 0.76003 1.00000
  Np1 Np 0.64271 0.14931 0.22191 1.00000
  Np2 Np 0.35729 0.85069 0.77809 1.00000
  Np3 Np 0.59909 0.73411 0.01944 1.00000
  Np4 Np 0.40091 0.26589 0.98056 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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