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Tb5Ru2

Alexandria ALEX

Alex-ID: agm005276789 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Ru2
Alex-ID
agm005276789
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.74
ų
Cell a
8.5378
Å
Cell b
8.5378
Å
Cell c
7.2917
Å
α angle
83.21
°
β angle
83.21
°
γ angle
43.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ru2
Tb
10.00 · 71.4%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-88.1867
eV
Raw total energy
-88.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_42_spg15

Decomposition

Tb5Ru2

Computed at

2023-05-06 20:23:26.023651

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: agm005276789).

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 agm005276789
data_agm005276789
_cell_length_a     8.53778
_cell_length_b     8.53778
_cell_length_c     7.29174
_cell_angle_alpha  83.21402
_cell_angle_beta   83.21402
_cell_angle_gamma  43.92857
_cell_volume       365.74419
_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 0.20577 0.98025 0.08558 1.00000
  Tb2 Tb 0.01975 0.79423 0.41442 1.00000
  Tb3 Tb 0.79423 0.01975 0.91442 1.00000
  Tb4 Tb 0.98025 0.20577 0.58558 1.00000
  Tb5 Tb 0.79324 0.64064 0.18622 1.00000
  Tb6 Tb 0.35936 0.20676 0.31378 1.00000
  Tb7 Tb 0.20676 0.35936 0.81378 1.00000
  Tb8 Tb 0.64064 0.79324 0.68622 1.00000
  Tb9 Tb 0.57846 0.42154 0.25000 1.00000
  Tb10 Tb 0.42154 0.57846 0.75000 1.00000
  Ru1 Ru 0.39692 0.82481 0.42419 1.00000
  Ru2 Ru 0.17519 0.60308 0.07581 1.00000
  Ru3 Ru 0.60308 0.17519 0.57581 1.00000
  Ru4 Ru 0.82481 0.39692 0.92419 1.00000
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