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NpAl2Pd5

Alexandria ALEX

Alex-ID: agm005264032 · Space group: I4/mmm (#139)

Basic Information

Formula
NpAl2Pd5
Alex-ID
agm005264032
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.68
ų
Cell a
8.0777
Å
Cell b
8.0777
Å
Cell c
8.0777
Å
α angle
150.10
°
β angle
150.10
°
γ angle
42.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2Pd5
Np
1.00 · 12.5%
Al
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.6751
eV/atom
Corrected total energy
-51.7968
eV
Raw total energy
-51.7968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.2353
Total magnetisation
3.6520
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

AlPd2 Np NpPd3

Computed at

2023-04-21 00:12:44.901536

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: agm005264032).

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 agm005264032
data_agm005264032
_cell_length_a     8.07774
_cell_length_b     8.07774
_cell_length_c     8.07774
_cell_angle_alpha  150.09530
_cell_angle_beta   150.09530
_cell_angle_gamma  42.80154
_cell_volume       130.67592
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74669 0.74669 0.00000 1.00000
  Al2 Al 0.25331 0.25331 0.00000 1.00000
  Pd1 Pd 0.85473 0.35473 0.50000 1.00000
  Pd2 Pd 0.64527 0.14527 0.50000 1.00000
  Pd3 Pd 0.35473 0.85473 0.50000 1.00000
  Pd4 Pd 0.14527 0.64527 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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