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TbPu5Ru6

Alexandria ALEX

Alex-ID: agm048007399 · Space group: P3m1 (#156)

Basic Information

Formula
TbPu5Ru6
Alex-ID
agm048007399
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
232.50
ų
Cell a
5.8048
Å
Cell b
5.8048
Å
Cell c
7.9685
Å
α angle
89.82
°
β angle
90.18
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu5Ru6
Tb
1.00 · 8.3%
Pu
5.00 · 41.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-134.5092
eV
Raw total energy
-134.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
31.2797
Total magnetisation
20.9441
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Tb2PuRu3 PuRu

Computed at

2024-12-12 00:29:20

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: agm048007399).

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 agm048007399
data_agm048007399
_cell_length_a     5.80482
_cell_length_b     5.80482
_cell_length_c     7.96851
_cell_angle_alpha  89.81933
_cell_angle_beta   90.18067
_cell_angle_gamma  120.01475
_cell_volume       232.49677
_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 0.95716 0.04284 0.06988 1.00000
  Pu1 Pu 0.95634 0.04366 0.44815 1.00000
  Pu2 Pu 0.28962 0.71038 0.49665 1.00000
  Pu3 Pu 0.62305 0.37695 0.56608 1.00000
  Pu4 Pu 0.62330 0.37670 0.92953 1.00000
  Pu5 Pu 0.29031 0.70969 0.00084 1.00000
  Ru1 Ru 0.94693 0.53768 0.25060 1.00000
  Ru2 Ru 0.11969 0.88031 0.74620 1.00000
  Ru3 Ru 0.11971 0.37038 0.74610 1.00000
  Ru4 Ru 0.46232 0.05307 0.25060 1.00000
  Ru5 Ru 0.46214 0.53786 0.25082 1.00000
  Ru6 Ru 0.62962 0.88029 0.74610 1.00000
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