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La5(DyNp)2

Alexandria ALEX

Alex-ID: agm009626328 · Space group: P-1 (#2)

Basic Information

Formula
La5(DyNp)2
Alex-ID
agm009626328
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.07
ų
Cell a
6.1528
Å
Cell b
6.3474
Å
Cell c
7.6007
Å
α angle
76.76
°
β angle
95.22
°
γ angle
95.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(DyNp)2
La
5.00 · 55.6%
Dy
2.00 · 22.2%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
0.2720
eV/atom
Corrected total energy
-57.2783
eV
Raw total energy
-57.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
21.2184
Total magnetisation
7.2918
μB

Additional Information

Prototype ID

A2B2C5_992_spg2

Decomposition

La5Dy LaDy4 Np

Computed at

2024-06-24 11:51:12.572060

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: agm009626328).

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 agm009626328
data_agm009626328
_cell_length_a     6.15280
_cell_length_b     6.34739
_cell_length_c     7.60065
_cell_angle_alpha  76.75823
_cell_angle_beta   95.22023
_cell_angle_gamma  95.00420
_cell_volume       287.07125
_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 0.30500 0.35536 0.64894 1.00000
  La2 La 0.69500 0.64464 0.35106 1.00000
  La3 La 0.78434 0.10846 0.56271 1.00000
  La4 La 0.21566 0.89154 0.43729 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.54116 0.23343 0.10684 1.00000
  Dy2 Dy 0.45884 0.76657 0.89316 1.00000
  Np1 Np 0.07529 0.45840 0.15904 1.00000
  Np2 Np 0.92471 0.54160 0.84096 1.00000
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