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PuTaGa5

Alexandria ALEX

Alex-ID: agm005803929 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuTaGa5
Alex-ID
agm005803929
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.20
ų
Cell a
5.1306
Å
Cell b
5.1306
Å
Cell c
5.4401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTaGa5
Pu
1.00 · 14.3%
Ta
1.00 · 14.3%
Ga
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3838
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-40.8244
eV
Raw total energy
-40.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.3939
Total magnetisation
5.7771
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

Ta5Ga13 PuGa3 Ta3Ga2

Computed at

2023-07-14 05:00:02.389369

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: agm005803929).

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 agm005803929
data_agm005803929
_cell_length_a     5.13060
_cell_length_b     5.13059
_cell_length_c     5.44005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99997
_cell_volume       143.19867
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.77235 1.00000
  Ga2 Ga 0.00000 0.50000 0.22765 1.00000
  Ga3 Ga 0.50000 0.00000 0.77234 1.00000
  Ga4 Ga 0.50000 0.00000 0.22766 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
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