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YPuGa4

Alexandria ALEX

Alex-ID: agm068720845 · Space group: Pmmm (#47)

Basic Information

Formula
YPuGa4
Alex-ID
agm068720845
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
123.10
ų
Cell a
3.5484
Å
Cell b
4.4628
Å
Cell c
7.7736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPuGa4
Y
1.00 · 16.7%
Pu
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-35.9096
eV
Raw total energy
-35.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.6080
Total magnetisation
5.7450
μB

Additional Information

Prototype ID

ABC4_639_spg10

Decomposition

YGa2 PuGa2

Computed at

2025-04-16 00:41:01

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: agm068720845).

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 agm068720845
data_agm068720845
_cell_length_a     3.54845
_cell_length_b     4.46277
_cell_length_c     7.77356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.10123
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.16800 1.00000
  Ga2 Ga 0.00000 0.50000 0.33488 1.00000
  Ga3 Ga 0.00000 0.00000 0.83200 1.00000
  Ga4 Ga 0.00000 0.50000 0.66512 1.00000
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