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LaCe(NpSe2)2

Alexandria ALEX

Alex-ID: agm025907359 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaCe(NpSe2)2
Alex-ID
agm025907359
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.45
ų
Cell a
7.2679
Å
Cell b
7.2679
Å
Cell c
7.2679
Å
α angle
131.89
°
β angle
131.89
°
γ angle
70.40
°

Composition

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

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-1.4568
eV/atom
Corrected total energy
-62.3596
eV
Raw total energy
-62.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.6881
Total magnetisation
10.0254
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Ce2Se3 La2Se3 Np2Se

Computed at

2025-07-01 11:35:39

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: agm025907359).

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 agm025907359
data_agm025907359
_cell_length_a     7.26786
_cell_length_b     7.26786
_cell_length_c     7.26786
_cell_angle_alpha  131.89492
_cell_angle_beta   131.89492
_cell_angle_gamma  70.39504
_cell_volume       208.45174
_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
  Ce1 Ce 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 0.24726 0.24726 0.00000 1.00000
  Se4 Se 0.75274 0.75274 0.00000 1.00000
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