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Pu3(GaNi)4

Alexandria ALEX

Alex-ID: agm005708026 · Space group: Immm (#71)

Basic Information

Formula
Pu3(GaNi)4
Alex-ID
agm005708026
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.88
ų
Cell a
4.1405
Å
Cell b
3.8518
Å
Cell c
12.7255
Å
α angle
98.70
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(GaNi)4
Pu
3.00 · 27.3%
Ga
4.00 · 36.4%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-81.7367
eV
Raw total energy
-81.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
36.5285
Total magnetisation
16.1174
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PuGa2Ni3 PuGaNi Pu2Ga5Ni3

Computed at

2023-07-02 02:20:50.079681

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: agm005708026).

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 agm005708026
data_agm005708026
_cell_length_a     4.14052
_cell_length_b     3.85181
_cell_length_c     12.72553
_cell_angle_alpha  98.70468
_cell_angle_beta   99.36283
_cell_angle_gamma  90.00000
_cell_volume       197.87958
_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 0.35383 0.85383 0.70767 1.00000
  Pu2 Pu 0.64617 0.14617 0.29233 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25200 0.25200 0.50400 1.00000
  Ga2 Ga 0.09671 0.59671 0.19342 1.00000
  Ga3 Ga 0.90329 0.40329 0.80658 1.00000
  Ga4 Ga 0.74800 0.74800 0.49600 1.00000
  Ni1 Ni 0.80747 0.30747 0.61493 1.00000
  Ni2 Ni 0.45206 0.45206 0.90413 1.00000
  Ni3 Ni 0.54794 0.54794 0.09587 1.00000
  Ni4 Ni 0.19253 0.69253 0.38507 1.00000
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