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La2Sm3Np

Alexandria ALEX

Alex-ID: agm034342572 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2Sm3Np
Alex-ID
agm034342572
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.01
ų
Cell a
3.5546
Å
Cell b
3.5546
Å
Cell c
15.6712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Np
La
2.00 · 33.3%
Sm
3.00 · 50.0%
Np
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2363
eV/atom
Formation energy
0.2314
eV/atom
Corrected total energy
-35.5778
eV
Raw total energy
-35.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7011
Total magnetisation
-4.5269
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

La3Sm5 LaSm Np

Computed at

2025-04-13 16:36:10

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: agm034342572).

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 agm034342572
data_agm034342572
_cell_length_a     3.55461
_cell_length_b     3.55461
_cell_length_c     15.67118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.00986
_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
  La1 La 0.50000 0.50000 0.82766 1.00000
  La2 La 0.50000 0.50000 0.17234 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.64982 1.00000
  Sm3 Sm 0.00000 0.00000 0.35018 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
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