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Tb3PuRu3

Alexandria ALEX

Alex-ID: agm003544367 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PuRu3
Alex-ID
agm003544367
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.67
ų
Cell a
6.9425
Å
Cell b
6.9425
Å
Cell c
6.6557
Å
α angle
84.11
°
β angle
84.11
°
γ angle
83.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PuRu3
Tb
6.00 · 42.9%
Pu
2.00 · 14.3%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-115.1590
eV
Raw total energy
-115.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.8349
Total magnetisation
7.5284
μB

Additional Information

Prototype ID

AB3C3_344_spg12

Decomposition

Tb2PuRu2 Tb4Ru3 TbRu2

Computed at

2022-04-04 07:46:54.159157

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: agm003544367).

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 agm003544367
data_agm003544367
_cell_length_a     6.94247
_cell_length_b     6.94247
_cell_length_c     6.65567
_cell_angle_alpha  84.10621
_cell_angle_beta   84.10621
_cell_angle_gamma  83.46660
_cell_volume       315.67417
_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 0.68982 0.68982 0.48124 1.00000
  Tb2 Tb 0.18956 0.81044 0.50000 1.00000
  Tb3 Tb 0.81044 0.18956 0.50000 1.00000
  Tb4 Tb 0.29811 0.70189 0.00000 1.00000
  Tb5 Tb 0.70189 0.29811 0.00000 1.00000
  Tb6 Tb 0.31018 0.31018 0.51876 1.00000
  Pu1 Pu 0.79568 0.79568 0.92565 1.00000
  Pu2 Pu 0.20432 0.20432 0.07435 1.00000
  Ru1 Ru 0.93206 0.93206 0.20129 1.00000
  Ru2 Ru 0.99177 0.50070 0.76465 1.00000
  Ru3 Ru 0.50070 0.99177 0.76465 1.00000
  Ru4 Ru 0.00823 0.49930 0.23535 1.00000
  Ru5 Ru 0.49930 0.00823 0.23535 1.00000
  Ru6 Ru 0.06794 0.06794 0.79871 1.00000
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