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Tb3Pu2Ru7

Alexandria ALEX

Alex-ID: agm024576794 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Pu2Ru7
Alex-ID
agm024576794
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.16
ų
Cell a
5.7477
Å
Cell b
5.7477
Å
Cell c
8.6627
Å
α angle
70.75
°
β angle
109.25
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pu2Ru7
Tb
3.00 · 25.0%
Pu
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-109.9108
eV
Raw total energy
-109.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.1578
Total magnetisation
5.9756
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Tb2PuRu3 PuRu2 TbRu2

Computed at

2025-05-17 11:30:18

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: agm024576794).

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 agm024576794
data_agm024576794
_cell_length_a     5.74773
_cell_length_b     5.74773
_cell_length_c     8.66271
_cell_angle_alpha  70.75135
_cell_angle_beta   109.24865
_cell_angle_gamma  120.00975
_cell_volume       229.16269
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.14291 0.85709 0.42817 1.00000
  Tb3 Tb 0.85709 0.14291 0.57183 1.00000
  Pu1 Pu 0.33631 0.66369 0.00857 1.00000
  Pu2 Pu 0.66369 0.33631 0.99143 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07761 0.41359 0.24900 1.00000
  Ru3 Ru 0.58641 0.92239 0.24900 1.00000
  Ru4 Ru 0.58650 0.41350 0.24899 1.00000
  Ru5 Ru 0.92239 0.58641 0.75100 1.00000
  Ru6 Ru 0.41350 0.58650 0.75101 1.00000
  Ru7 Ru 0.41359 0.07761 0.75100 1.00000
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