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Pu3Ga4Pt7

Alexandria ALEX

Alex-ID: agm005695069 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ga4Pt7
Alex-ID
agm005695069
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.25
ų
Cell a
4.2265
Å
Cell b
8.3766
Å
Cell c
8.3046
Å
α angle
69.68
°
β angle
75.26
°
γ angle
75.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga4Pt7
Pu
3.00 · 21.4%
Ga
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.7467
eV/atom
Corrected total energy
-108.1830
eV
Raw total energy
-108.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
41.0122
Total magnetisation
15.7208
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pu2GaPt3 GaPt

Computed at

2023-06-29 18:40:46.748138

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: agm005695069).

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 agm005695069
data_agm005695069
_cell_length_a     4.22652
_cell_length_b     8.37662
_cell_length_c     8.30462
_cell_angle_alpha  69.68123
_cell_angle_beta   75.25795
_cell_angle_gamma  75.38750
_cell_volume       262.25330
_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 0.32227 0.18687 0.16860 1.00000
  Pu2 Pu 0.67773 0.81313 0.83140 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.68040 0.46943 0.16977 1.00000
  Ga2 Ga 0.31960 0.53057 0.83023 1.00000
  Ga3 Ga 0.86779 0.90534 0.35909 1.00000
  Ga4 Ga 0.13221 0.09466 0.64091 1.00000
  Pt1 Pt 0.31468 0.79945 0.57119 1.00000
  Pt2 Pt 0.51297 0.20172 0.77234 1.00000
  Pt3 Pt 0.87522 0.35656 0.89300 1.00000
  Pt4 Pt 0.68532 0.20055 0.42881 1.00000
  Pt5 Pt 0.12478 0.64344 0.10700 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.48703 0.79828 0.22766 1.00000
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