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La3Np5Pd2

Alexandria ALEX

Alex-ID: agm012380929 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Np5Pd2
Alex-ID
agm012380929
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.79
ų
Cell a
7.7844
Å
Cell b
7.7844
Å
Cell c
11.3469
Å
α angle
59.03
°
β angle
59.03
°
γ angle
61.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Np5Pd2
La
6.00 · 30.0%
Np
10.00 · 50.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3507
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-179.4770
eV
Raw total energy
-179.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
43.1500
Total magnetisation
-0.6277
μB

Additional Information

Prototype ID

A2B3C5_828_spg12

Decomposition

La7Pd3 Np LaPd

Computed at

2024-06-24 11:25:04.663630

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: agm012380929).

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 agm012380929
data_agm012380929
_cell_length_a     7.78441
_cell_length_b     7.78441
_cell_length_c     11.34691
_cell_angle_alpha  59.03335
_cell_angle_beta   59.03335
_cell_angle_gamma  61.75315
_cell_volume       484.79211
_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 0.33318 0.85293 0.05133 1.00000
  La2 La 0.66682 0.14707 0.94867 1.00000
  La3 La 0.38191 0.38191 0.71924 1.00000
  La4 La 0.61809 0.61809 0.28076 1.00000
  La5 La 0.85293 0.33318 0.05133 1.00000
  La6 La 0.14707 0.66682 0.94867 1.00000
  Np1 Np 0.20868 0.88195 0.56530 1.00000
  Np2 Np 0.79132 0.11805 0.43470 1.00000
  Np3 Np 0.34674 0.34674 0.43524 1.00000
  Np4 Np 0.92665 0.55404 0.65079 1.00000
  Np5 Np 0.65326 0.65326 0.56476 1.00000
  Np6 Np 0.07335 0.44596 0.34921 1.00000
  Np7 Np 0.11805 0.79132 0.43470 1.00000
  Np8 Np 0.88195 0.20868 0.56530 1.00000
  Np9 Np 0.55404 0.92665 0.65079 1.00000
  Np10 Np 0.44596 0.07335 0.34921 1.00000
  Pd1 Pd 0.87820 0.87820 0.21683 1.00000
  Pd2 Pd 0.12180 0.12180 0.78317 1.00000
  Pd3 Pd 0.79451 0.79451 0.85650 1.00000
  Pd4 Pd 0.20549 0.20549 0.14350 1.00000
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