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Tb2PuPd3

Alexandria ALEX

Alex-ID: agm036626011 · Space group: Immm (#71)

Basic Information

Formula
Tb2PuPd3
Alex-ID
agm036626011
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.11
ų
Cell a
8.6400
Å
Cell b
8.6400
Å
Cell c
8.6400
Å
α angle
146.38
°
β angle
131.96
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuPd3
Tb
4.00 · 33.3%
Pu
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.6968
eV/atom
Corrected total energy
-86.7118
eV
Raw total energy
-86.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
28.1915
Total magnetisation
-11.4779
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Tb3Pd4 Tb3Pd5 Pu

Computed at

2025-04-14 05:39:48

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: agm036626011).

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 agm036626011
data_agm036626011
_cell_length_a     8.63997
_cell_length_b     8.63997
_cell_length_c     8.63997
_cell_angle_alpha  146.38118
_cell_angle_beta   131.96421
_cell_angle_gamma  59.90696
_cell_volume       263.10576
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.83019 0.33019 0.50000 1.00000
  Tb4 Tb 0.16981 0.66981 0.50000 1.00000
  Pu1 Pu 0.66328 0.66328 0.00000 1.00000
  Pu2 Pu 0.33672 0.33672 0.00000 1.00000
  Pd1 Pd 0.23832 0.50000 0.73832 1.00000
  Pd2 Pd 0.76168 0.50000 0.26168 1.00000
  Pd3 Pd 0.59109 0.83558 0.75551 1.00000
  Pd4 Pd 0.91992 0.16442 0.75551 1.00000
  Pd5 Pd 0.08008 0.83558 0.24449 1.00000
  Pd6 Pd 0.40891 0.16442 0.24449 1.00000
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