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Pu2MgAl3Ga4

Alexandria ALEX

Alex-ID: agm004534239 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2MgAl3Ga4
Alex-ID
agm004534239
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
199.93
ų
Cell a
4.2498
Å
Cell b
4.2498
Å
Cell c
11.0701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgAl3Ga4
Pu
2.00 · 20.0%
Mg
1.00 · 10.0%
Al
3.00 · 30.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-56.1435
eV
Raw total energy
-56.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5789
Total magnetisation
-11.5200
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PuAl3 PuGa3 MgGa

Computed at

2022-06-21 08:28:45.893962

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: agm004534239).

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 agm004534239
data_agm004534239
_cell_length_a     4.24977
_cell_length_b     4.24977
_cell_length_c     11.07006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.93156
_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 0.23853 1.00000
  Pu2 Pu 0.00000 0.50000 0.76147 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86486 1.00000
  Al3 Al 0.00000 0.50000 0.13514 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.64407 1.00000
  Ga4 Ga 0.00000 0.50000 0.35593 1.00000
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