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Th2Np3Pd2

Alexandria ALEX

Alex-ID: agm009751699 · Space group: P-1 (#2)

Basic Information

Formula
Th2Np3Pd2
Alex-ID
agm009751699
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.75
ų
Cell a
3.6937
Å
Cell b
5.7399
Å
Cell c
8.5953
Å
α angle
87.88
°
β angle
96.78
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Np3Pd2
Th
2.00 · 28.6%
Np
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-65.4698
eV
Raw total energy
-65.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.2221
Total magnetisation
0.0106
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Np ThPd

Computed at

2024-03-31 15:45:49

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: agm009751699).

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 agm009751699
data_agm009751699
_cell_length_a     3.69372
_cell_length_b     5.73992
_cell_length_c     8.59535
_cell_angle_alpha  87.88216
_cell_angle_beta   96.77626
_cell_angle_gamma  120.57440
_cell_volume       155.74678
_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 0.34625 0.74064 0.67304 1.00000
  Th2 Th 0.65375 0.25936 0.32696 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.74666 0.31233 0.91615 1.00000
  Np3 Np 0.25334 0.68767 0.08385 1.00000
  Pd1 Pd 0.80457 0.79948 0.37309 1.00000
  Pd2 Pd 0.19543 0.20052 0.62691 1.00000
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