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Sm2NpPb9

Alexandria ALEX

Alex-ID: agm045477044 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm2NpPb9
Alex-ID
agm045477044
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
349.92
ų
Cell a
4.8868
Å
Cell b
4.8868
Å
Cell c
14.6529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NpPb9
Sm
2.00 · 16.7%
Np
1.00 · 8.3%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-58.1534
eV
Raw total energy
-58.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.6279
Total magnetisation
4.5904
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

SmPb3 Pb Np

Computed at

2024-11-09 00:57:30.983081

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: agm045477044).

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 agm045477044
data_agm045477044
_cell_length_a     4.88676
_cell_length_b     4.88676
_cell_length_c     14.65286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.91669
_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 0.00000 0.00000 0.32883 1.00000
  Sm2 Sm 0.00000 0.00000 0.67117 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.33242 1.00000
  Pb3 Pb 0.50000 0.50000 0.66758 1.00000
  Pb4 Pb 0.50000 0.00000 0.16348 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 0.00000 0.83652 1.00000
  Pb7 Pb 0.00000 0.50000 0.16348 1.00000
  Pb8 Pb 0.00000 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.50000 0.83652 1.00000
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