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PuIn3Ni2

Alexandria ALEX

Alex-ID: agm043166243 · Space group: P6/mmm (#191)

Basic Information

Formula
PuIn3Ni2
Alex-ID
agm043166243
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
122.60
ų
Cell a
5.8918
Å
Cell b
5.8918
Å
Cell c
4.0783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuIn3Ni2
Pu
1.00 · 16.7%
In
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-34.5430
eV
Raw total energy
-34.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6493
Total magnetisation
5.4788
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Pu2In8Ni InNi PuNi2

Computed at

2024-09-13 13:34:16.295511

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: agm043166243).

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 agm043166243
data_agm043166243
_cell_length_a     5.89179
_cell_length_b     5.89179
_cell_length_c     4.07832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.60479
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
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