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Pu3Ga3IrRh2

Alexandria ALEX

Alex-ID: agm033836480 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pu3Ga3IrRh2
Alex-ID
agm033836480
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
173.22
ų
Cell a
7.0615
Å
Cell b
7.0615
Å
Cell c
4.0112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga3IrRh2
Pu
3.00 · 33.3%
Ga
3.00 · 33.3%
Ir
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.6268
eV/atom
Corrected total energy
-81.2889
eV
Raw total energy
-81.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.4163
Total magnetisation
15.2880
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Pu3Ga3IrRh2

Computed at

2024-10-03 22:02:45.546114

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: agm033836480).

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 agm033836480
data_agm033836480
_cell_length_a     7.06149
_cell_length_b     7.06149
_cell_length_c     4.01122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.22055
_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 0.41450 0.00000 0.50000 1.00000
  Pu2 Pu 0.58550 0.58550 0.50000 1.00000
  Pu3 Pu 0.00000 0.41450 0.50000 1.00000
  Ga1 Ga 0.00000 0.75609 0.00000 1.00000
  Ga2 Ga 0.24391 0.24391 0.00000 1.00000
  Ga3 Ga 0.75609 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
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