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TbSiRu

Alexandria ALEX

Alex-ID: agm070167161 · Space group: I4/mmm (#139)

Basic Information

Formula
TbSiRu
Alex-ID
agm070167161
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.47
ų
Cell a
7.3021
Å
Cell b
7.3021
Å
Cell c
7.3021
Å
α angle
146.61
°
β angle
146.61
°
γ angle
47.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSiRu
Tb
2.00 · 33.3%
Si
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.8020
eV/atom
Corrected total energy
-43.4745
eV
Raw total energy
-43.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
2.9365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_389_spg12

Decomposition

TbSiRu

Computed at

2025-01-01 07:31:45

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: agm070167161).

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 agm070167161
data_agm070167161
_cell_length_a     7.30209
_cell_length_b     7.30209
_cell_length_c     7.30209
_cell_angle_alpha  146.60570
_cell_angle_beta   146.60570
_cell_angle_gamma  47.94796
_cell_volume       117.47065
_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 0.65143 0.65143 0.00000 1.00000
  Tb2 Tb 0.34857 0.34857 0.00000 1.00000
  Si1 Si 0.10311 0.10311 0.00000 1.00000
  Si2 Si 0.89689 0.89689 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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