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Tb3(SiRu)4

Alexandria ALEX

Alex-ID: agm009649565 · Space group: Immm (#71)

Basic Information

Formula
Tb3(SiRu)4
Alex-ID
agm009649565
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.77
ų
Cell a
12.3681
Å
Cell b
12.3681
Å
Cell c
12.3681
Å
α angle
160.95
°
β angle
160.92
°
γ angle
27.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SiRu)4
Tb
3.00 · 27.3%
Si
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.7474
eV/atom
Corrected total energy
-80.9134
eV
Raw total energy
-80.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

TbSiRu Tb(SiRu)2

Computed at

2024-06-27 13:18:03.885581

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: agm009649565).

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 agm009649565
data_agm009649565
_cell_length_a     12.36814
_cell_length_b     12.36814
_cell_length_c     12.36814
_cell_angle_alpha  160.95094
_cell_angle_beta   160.92056
_cell_angle_gamma  27.08831
_cell_volume       201.76598
_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 0.35410 0.85410 0.50000 1.00000
  Tb2 Tb 0.64590 0.14590 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.80066 0.30066 0.50000 1.00000
  Si2 Si 0.45115 0.45115 0.00000 1.00000
  Si3 Si 0.54885 0.54885 0.00000 1.00000
  Si4 Si 0.19934 0.69934 0.50000 1.00000
  Ru1 Ru 0.25004 0.25004 0.00000 1.00000
  Ru2 Ru 0.09893 0.59893 0.50000 1.00000
  Ru3 Ru 0.90107 0.40107 0.50000 1.00000
  Ru4 Ru 0.74996 0.74996 0.00000 1.00000
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