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Tb2PuGa2Rh5

Alexandria ALEX

Alex-ID: agm005141306 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2PuGa2Rh5
Alex-ID
agm005141306
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
361.33
ų
Cell a
3.6724
Å
Cell b
9.9191
Å
Cell c
9.9191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuGa2Rh5
Tb
4.00 · 20.0%
Pu
2.00 · 10.0%
Ga
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.7496
eV/atom
Corrected total energy
-147.8159
eV
Raw total energy
-147.8159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7428
Total magnetisation
9.4086
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tb2GaRh3 TbGaRh2 Pu2GaRh3

Computed at

2022-07-14 20:00:12.833831

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: agm005141306).

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 agm005141306
data_agm005141306
_cell_length_a     3.67245
_cell_length_b     9.91912
_cell_length_c     9.91912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.32833
_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
  Tb1 Tb 0.00000 0.67205 0.17205 1.00000
  Tb2 Tb 0.00000 0.32795 0.82795 1.00000
  Tb3 Tb 0.00000 0.17205 0.32795 1.00000
  Tb4 Tb 0.00000 0.82795 0.67205 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12375 0.62375 1.00000
  Ga2 Ga 0.00000 0.87625 0.37625 1.00000
  Ga3 Ga 0.00000 0.62375 0.87625 1.00000
  Ga4 Ga 0.00000 0.37625 0.12375 1.00000
  Rh1 Rh 0.50000 0.20848 0.06959 1.00000
  Rh2 Rh 0.50000 0.79152 0.93041 1.00000
  Rh3 Rh 0.50000 0.06959 0.79152 1.00000
  Rh4 Rh 0.50000 0.70848 0.43041 1.00000
  Rh5 Rh 0.50000 0.93041 0.20848 1.00000
  Rh6 Rh 0.50000 0.29152 0.56959 1.00000
  Rh7 Rh 0.50000 0.56959 0.70848 1.00000
  Rh8 Rh 0.50000 0.43041 0.29152 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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