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Sm2Y2Np5

Alexandria ALEX

Alex-ID: agm009136109 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y2Np5
Alex-ID
agm009136109
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.20
ų
Cell a
7.7353
Å
Cell b
7.7353
Å
Cell c
8.3954
Å
α angle
81.85
°
β angle
81.85
°
γ angle
28.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Np5
Sm
2.00 · 22.2%
Y
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
0.2522
eV/atom
Corrected total energy
-84.8070
eV
Raw total energy
-84.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
20.1574
Total magnetisation
1.1138
μB

Additional Information

Prototype ID

A2B2C5_376_spg12

Decomposition

Sm2Y SmY2 Np

Computed at

2024-07-14 11:09:14.345550

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: agm009136109).

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 agm009136109
data_agm009136109
_cell_length_a     7.73533
_cell_length_b     7.73533
_cell_length_c     8.39536
_cell_angle_alpha  81.85333
_cell_angle_beta   81.85333
_cell_angle_gamma  28.37877
_cell_volume       236.19644
_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 0.43337 0.43337 0.69299 1.00000
  Sm2 Sm 0.56663 0.56663 0.30701 1.00000
  Y1 Y 0.15884 0.15884 0.60544 1.00000
  Y2 Y 0.84116 0.84116 0.39456 1.00000
  Np1 Np 0.39951 0.39951 0.09165 1.00000
  Np2 Np 0.60049 0.60049 0.90835 1.00000
  Np3 Np 0.23791 0.23791 0.08909 1.00000
  Np4 Np 0.76209 0.76209 0.91091 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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