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Nd(Pu4Au3)2

Alexandria ALEX

Alex-ID: agm071824977 · Space group: P-1 (#2)

Basic Information

Formula
Nd(Pu4Au3)2
Alex-ID
agm071824977
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.74
ų
Cell a
7.7111
Å
Cell b
8.1145
Å
Cell c
8.8651
Å
α angle
124.57
°
β angle
126.15
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Pu4Au3)2
Nd
1.00 · 6.7%
Pu
8.00 · 53.3%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-142.9022
eV
Raw total energy
-142.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
57.2469
Total magnetisation
23.9046
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd3Au4 PuAu Pu

Computed at

2024-10-12 02:31:18.509809

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: agm071824977).

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 agm071824977
data_agm071824977
_cell_length_a     7.71106
_cell_length_b     8.11455
_cell_length_c     8.86507
_cell_angle_alpha  124.57192
_cell_angle_beta   126.14827
_cell_angle_gamma  73.50749
_cell_volume       367.74360
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.65876 0.01573 0.44667 1.00000
  Pu2 Pu 0.34124 0.98427 0.55333 1.00000
  Pu3 Pu 0.94151 0.63994 0.40116 1.00000
  Pu4 Pu 0.42034 0.75416 0.82953 1.00000
  Pu5 Pu 0.14283 0.51618 0.20300 1.00000
  Pu6 Pu 0.05849 0.36006 0.59884 1.00000
  Pu7 Pu 0.57966 0.24584 0.17047 1.00000
  Pu8 Pu 0.85717 0.48382 0.79700 1.00000
  Au1 Au 0.64923 0.67438 0.53741 1.00000
  Au2 Au 0.63280 0.35962 0.90967 1.00000
  Au3 Au 0.12688 0.10960 0.80012 1.00000
  Au4 Au 0.35077 0.32562 0.46259 1.00000
  Au5 Au 0.36720 0.64038 0.09033 1.00000
  Au6 Au 0.87312 0.89040 0.19988 1.00000
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