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La3PrNp

Alexandria ALEX

Alex-ID: agm013255772 · Space group: C2/m (#12)

Basic Information

Formula
La3PrNp
Alex-ID
agm013255772
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.70
ų
Cell a
10.5643
Å
Cell b
10.5643
Å
Cell c
8.9046
Å
α angle
81.39
°
β angle
81.39
°
γ angle
19.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrNp
La
6.00 · 60.0%
Pr
2.00 · 20.0%
Np
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.1467
eV/atom
Corrected total energy
-63.5471
eV
Raw total energy
-63.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.5258
Total magnetisation
3.1807
μB

Additional Information

Prototype ID

ABC3_357_spg12

Decomposition

La2Pr La5Pr Np

Computed at

2024-06-24 11:50:50.327546

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: agm013255772).

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 agm013255772
data_agm013255772
_cell_length_a     10.56425
_cell_length_b     10.56425
_cell_length_c     8.90460
_cell_angle_alpha  81.39464
_cell_angle_beta   81.39464
_cell_angle_gamma  19.86057
_cell_volume       333.70293
_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 0.97931 0.97931 0.30225 1.00000
  La2 La 0.02069 0.02069 0.69775 1.00000
  La3 La 0.62091 0.62091 0.39131 1.00000
  La4 La 0.37909 0.37909 0.60869 1.00000
  La5 La 0.79494 0.79494 0.32071 1.00000
  La6 La 0.20506 0.20506 0.67929 1.00000
  Pr1 Pr 0.40537 0.40537 0.00728 1.00000
  Pr2 Pr 0.59463 0.59463 0.99272 1.00000
  Np1 Np 0.22442 0.22442 0.07592 1.00000
  Np2 Np 0.77558 0.77558 0.92408 1.00000
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