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Pu2Ga3Pt

Alexandria ALEX

Alex-ID: agm002276348 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2Ga3Pt
Alex-ID
agm002276348
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
231.10
ų
Cell a
5.5976
Å
Cell b
5.5974
Å
Cell c
8.5172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Pt
Ga
6.00 · 50.0%
Pt
2.00 · 16.7%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5929
eV/atom
Corrected total energy
-94.8081
eV
Raw total energy
-94.8081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1768
Total magnetisation
22.8102
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Pu2Ga3Pt

Computed at

2018-11-03 13:53:37

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: agm002276348).

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 agm002276348
data_agm002276348
_cell_length_a     5.59764
_cell_length_b     5.59739
_cell_length_c     8.51717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00258
_cell_volume       231.10312
_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
  Ga1 Ga 0.16756 0.83230 0.75000 1.00000
  Ga2 Ga 0.83238 0.66481 0.25000 1.00000
  Ga3 Ga 0.33524 0.16772 0.25000 1.00000
  Ga4 Ga 0.66476 0.83228 0.75000 1.00000
  Ga5 Ga 0.16762 0.33519 0.75000 1.00000
  Ga6 Ga 0.83244 0.16770 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66664 0.33325 0.93580 1.00000
  Pu2 Pu 0.33336 0.66675 0.43580 1.00000
  Pu3 Pu 0.66664 0.33325 0.56420 1.00000
  Pu4 Pu 0.33336 0.66675 0.06420 1.00000
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