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PuTh3Ni8

Alexandria ALEX

Alex-ID: agm003586263 · Space group: R3m (#160)

Basic Information

Formula
PuTh3Ni8
Alex-ID
agm003586263
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
193.13
ų
Cell a
5.1507
Å
Cell b
5.1507
Å
Cell c
8.9166
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh3Ni8
Pu
1.00 · 8.3%
Th
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3658
eV/atom
Corrected total energy
-87.2603
eV
Raw total energy
-87.2603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5000
Total magnetisation
6.3724
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

Th2Ni7 Th3Ni5 PuNi2

Computed at

2022-04-03 16:05:30.133898

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: agm003586263).

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 agm003586263
data_agm003586263
_cell_length_a     5.15065
_cell_length_b     5.15065
_cell_length_c     8.91662
_cell_angle_alpha  73.21248
_cell_angle_beta   73.21248
_cell_angle_gamma  60.00000
_cell_volume       193.13084
_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
  Pu1 Pu 0.87015 0.87015 0.38956 1.00000
  Th1 Th 0.37944 0.37944 0.86167 1.00000
  Th2 Th 0.99093 0.99093 0.02720 1.00000
  Th3 Th 0.50768 0.50768 0.47695 1.00000
  Ni1 Ni 0.94185 0.43674 0.18467 1.00000
  Ni2 Ni 0.43428 0.93821 0.68930 1.00000
  Ni3 Ni 0.43674 0.43674 0.18467 1.00000
  Ni4 Ni 0.93821 0.93821 0.68930 1.00000
  Ni5 Ni 0.18777 0.18777 0.43669 1.00000
  Ni6 Ni 0.68798 0.68798 0.93605 1.00000
  Ni7 Ni 0.43674 0.94185 0.18467 1.00000
  Ni8 Ni 0.93821 0.43428 0.68930 1.00000
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