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Sm3NpPb2

Alexandria ALEX

Alex-ID: agm039089959 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm3NpPb2
Alex-ID
agm039089959
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.65
ų
Cell a
5.5545
Å
Cell b
5.5545
Å
Cell c
6.6491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3NpPb2
Sm
3.00 · 50.0%
Np
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-0.1815
eV/atom
Corrected total energy
-35.6173
eV
Raw total energy
-35.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8788
Total magnetisation
6.6461
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

Sm4Pb3 Sm5Pb3 Np

Computed at

2025-04-14 08:16:57

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: agm039089959).

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 agm039089959
data_agm039089959
_cell_length_a     5.55446
_cell_length_b     5.55446
_cell_length_c     6.64908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.65443
_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 0.66667 0.33333 0.26488 1.00000
  Sm2 Sm 0.33333 0.66667 0.73512 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.24099 1.00000
  Pb2 Pb 0.66667 0.33333 0.75901 1.00000
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