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Ac2NpPd9

Alexandria ALEX

Alex-ID: agm045314265 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac2NpPd9
Alex-ID
agm045314265
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
231.39
ų
Cell a
4.2569
Å
Cell b
4.2569
Å
Cell c
12.7692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpPd9
Ac
2.00 · 16.7%
Np
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.6382
eV/atom
Corrected total energy
-75.5513
eV
Raw total energy
-75.5513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3871
Total magnetisation
2.7239
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

Ac4Pd13 Ac3Pd5 NpPd3

Computed at

2024-12-11 20:16:59

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: agm045314265).

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 agm045314265
data_agm045314265
_cell_length_a     4.25690
_cell_length_b     4.25690
_cell_length_c     12.76916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.39259
_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
  Ac1 Ac 0.50000 0.50000 0.33065 1.00000
  Ac2 Ac 0.50000 0.50000 0.66935 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.32733 1.00000
  Pd3 Pd 0.00000 0.00000 0.67267 1.00000
  Pd4 Pd 0.00000 0.50000 0.15268 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.00000 0.50000 0.84732 1.00000
  Pd7 Pd 0.50000 0.00000 0.15268 1.00000
  Pd8 Pd 0.50000 0.00000 0.50000 1.00000
  Pd9 Pd 0.50000 0.00000 0.84732 1.00000
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