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Pu2InGa3Pt4

Alexandria ALEX

Alex-ID: agm004517879 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2InGa3Pt4
Alex-ID
agm004517879
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
197.00
ų
Cell a
4.1394
Å
Cell b
4.1394
Å
Cell c
11.4971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InGa3Pt4
Pu
2.00 · 20.0%
In
1.00 · 10.0%
Ga
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.6757
eV/atom
Corrected total energy
-71.6301
eV
Raw total energy
-71.6301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0767
Total magnetisation
10.8435
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pu2Ga3Pt4 Pu3(GaPt)4 In2Pt GaPt

Computed at

2022-06-21 05:20:13.984339

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: agm004517879).

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 agm004517879
data_agm004517879
_cell_length_a     4.13937
_cell_length_b     4.13937
_cell_length_c     11.49710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.99572
_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 0.50000 0.00000 0.24350 1.00000
  Pu2 Pu 0.00000 0.50000 0.75650 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87148 1.00000
  Ga3 Ga 0.00000 0.50000 0.12852 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.65571 1.00000
  Pt4 Pt 0.00000 0.50000 0.34429 1.00000
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