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TbPuRh

Alexandria ALEX

Alex-ID: agm003598962 · Space group: Pmmn (#59)

Basic Information

Formula
TbPuRh
Alex-ID
agm003598962
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.32
ų
Cell a
3.7743
Å
Cell b
4.5071
Å
Cell c
8.1313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuRh
Tb
2.00 · 33.3%
Pu
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-55.3357
eV
Raw total energy
-55.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
13.8624
Total magnetisation
11.2477
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Pu TbRh

Computed at

2022-03-15 14:30:24.980590

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: agm003598962).

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 agm003598962
data_agm003598962
_cell_length_a     3.77431
_cell_length_b     4.50714
_cell_length_c     8.13130
_cell_angle_alpha  89.99974
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99988
_cell_volume       138.32433
_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 0.01455 0.94621 0.30682 1.00000
  Tb2 Tb 0.51455 0.44621 0.02879 1.00000
  Pu1 Pu 0.01456 0.44628 0.64169 1.00000
  Pu2 Pu 0.51456 0.94628 0.69395 1.00000
  Rh1 Rh 0.01453 0.94615 0.95356 1.00000
  Rh2 Rh 0.51453 0.44616 0.38201 1.00000
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