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Th3NpPd5

Alexandria ALEX

Alex-ID: agm072473344 · Space group: Cm (#8)

Basic Information

Formula
Th3NpPd5
Alex-ID
agm072473344
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
206.75
ų
Cell a
8.2316
Å
Cell b
8.2316
Å
Cell c
5.7157
Å
α angle
78.02
°
β angle
78.02
°
γ angle
33.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3NpPd5
Th
3.00 · 33.3%
Np
1.00 · 11.1%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-0.5545
eV/atom
Corrected total energy
-66.1625
eV
Raw total energy
-66.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.9326
Total magnetisation
4.5628
μB

Additional Information

Prototype ID

AB3C5_1331_spg44

Decomposition

Th3Pd5 Np

Computed at

2024-09-24 17:52:59.284811

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: agm072473344).

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 agm072473344
data_agm072473344
_cell_length_a     8.23164
_cell_length_b     8.23164
_cell_length_c     5.71566
_cell_angle_alpha  78.01564
_cell_angle_beta   78.01564
_cell_angle_gamma  33.14872
_cell_volume       206.74705
_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
  Th1 Th 0.00725 0.00725 0.44065 1.00000
  Th2 Th 0.21345 0.21345 0.33469 1.00000
  Th3 Th 0.44949 0.44949 0.97396 1.00000
  Np1 Np 0.77976 0.77976 0.80063 1.00000
  Pd1 Pd 0.61325 0.61325 0.14676 1.00000
  Pd2 Pd 0.84262 0.84262 0.24718 1.00000
  Pd3 Pd 0.09202 0.09202 0.89710 1.00000
  Pd4 Pd 0.61767 0.61767 0.62441 1.00000
  Pd5 Pd 0.37558 0.37558 0.53461 1.00000
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