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LaPu(NpSe2)2

Alexandria ALEX

Alex-ID: agm045877150 · Space group: I4/mmm (#139)

Basic Information

Formula
LaPu(NpSe2)2
Alex-ID
agm045877150
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.92
ų
Cell a
7.2310
Å
Cell b
7.2310
Å
Cell c
7.2310
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu(NpSe2)2
La
1.00 · 12.5%
Pu
1.00 · 12.5%
Np
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-1.3833
eV/atom
Corrected total energy
-70.1694
eV
Raw total energy
-70.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
28.9408
Total magnetisation
14.8214
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Np2Se3 La2Se3 Pu3Se4 Np2Se

Computed at

2025-07-01 11:30:57

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: agm045877150).

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 agm045877150
data_agm045877150
_cell_length_a     7.23098
_cell_length_b     7.23098
_cell_length_c     7.23098
_cell_angle_alpha  131.79064
_cell_angle_beta   131.79064
_cell_angle_gamma  70.55990
_cell_volume       205.92256
_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 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Np2 Np 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.24453 0.24453 0.00000 1.00000
  Se4 Se 0.75547 0.75547 0.00000 1.00000
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