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Pu3Ga7Pt4

Alexandria ALEX

Alex-ID: agm005695052 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ga7Pt4
Alex-ID
agm005695052
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.83
ų
Cell a
4.3301
Å
Cell b
8.1841
Å
Cell c
8.4836
Å
α angle
68.08
°
β angle
75.21
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga7Pt4
Pu
3.00 · 21.4%
Ga
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.6771
eV/atom
Corrected total energy
-98.0324
eV
Raw total energy
-98.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
36.2784
Total magnetisation
16.2187
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pu(Ga2Pt)2 Pu4Ga16Pt3 PuGaPt

Computed at

2023-06-29 17:02:43.197318

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: agm005695052).

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 agm005695052
data_agm005695052
_cell_length_a     4.33006
_cell_length_b     8.18412
_cell_length_c     8.48357
_cell_angle_alpha  68.08433
_cell_angle_beta   75.21444
_cell_angle_gamma  74.66037
_cell_volume       264.83092
_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 0.31173 0.18318 0.19336 1.00000
  Pu2 Pu 0.68827 0.81682 0.80664 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.32023 0.82557 0.53396 1.00000
  Ga2 Ga 0.50012 0.20636 0.79339 1.00000
  Ga3 Ga 0.84190 0.38258 0.93363 1.00000
  Ga4 Ga 0.67977 0.17443 0.46604 1.00000
  Ga5 Ga 0.15810 0.61742 0.06637 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49988 0.79364 0.20661 1.00000
  Pt1 Pt 0.65529 0.47042 0.21899 1.00000
  Pt2 Pt 0.34471 0.52958 0.78101 1.00000
  Pt3 Pt 0.87745 0.89259 0.35251 1.00000
  Pt4 Pt 0.12255 0.10741 0.64749 1.00000
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