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PuGaPt

Alexandria ALEX

Alex-ID: agm003598409 · Space group: C2/c (#15)

Basic Information

Formula
PuGaPt
Alex-ID
agm003598409
Elements
3
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
123.19
ų
Cell a
6.8235
Å
Cell b
5.3368
Å
Cell c
10.8815
Å
α angle
54.22
°
β angle
23.85
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaPt
Pu
2.00 · 33.3%
Ga
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3093
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-49.7679
eV
Raw total energy
-49.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
17.1919
Total magnetisation
11.2791
μB

Additional Information

Prototype ID

ABC_632_spg71

Decomposition

PuGaPt

Computed at

2022-03-15 14:20:32.510206

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: agm003598409).

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 agm003598409
data_agm003598409
_cell_length_a     6.82350
_cell_length_b     5.33679
_cell_length_c     10.88149
_cell_angle_alpha  54.21716
_cell_angle_beta   23.84623
_cell_angle_gamma  50.26123
_cell_volume       123.18816
_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 0.62856 0.74288 0.75000 1.00000
  Pu2 Pu 0.37144 0.25712 0.25000 1.00000
  Ga1 Ga 0.25344 0.49311 0.75000 1.00000
  Ga2 Ga 0.74656 0.50689 0.25000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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