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Pu3Ga12Rh

Alexandria ALEX

Alex-ID: agm005898522 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu3Ga12Rh
Alex-ID
agm005898522
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
297.47
ų
Cell a
4.2962
Å
Cell b
4.2962
Å
Cell c
16.1166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga12Rh
Pu
3.00 · 18.8%
Ga
12.00 · 75.0%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.3461
eV/atom
Corrected total energy
-92.2370
eV
Raw total energy
-92.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2170
Total magnetisation
16.0332
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

PuGa4 Pu4Ga16Rh3

Computed at

2023-07-27 14:48:48.090581

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: agm005898522).

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 agm005898522
data_agm005898522
_cell_length_a     4.29618
_cell_length_b     4.29618
_cell_length_c     16.11658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.46670
_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 0.23271 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.76729 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.23890 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.76110 1.00000
  Ga5 Ga 0.50000 0.00000 0.10366 1.00000
  Ga6 Ga 0.50000 0.00000 0.36824 1.00000
  Ga7 Ga 0.50000 0.00000 0.63176 1.00000
  Ga8 Ga 0.50000 0.00000 0.89634 1.00000
  Ga9 Ga 0.00000 0.50000 0.10366 1.00000
  Ga10 Ga 0.00000 0.50000 0.36824 1.00000
  Ga11 Ga 0.00000 0.50000 0.63176 1.00000
  Ga12 Ga 0.00000 0.50000 0.89634 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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