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Tb2Si5Ir2Ru

Alexandria ALEX

Alex-ID: agm042482272 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tb2Si5Ir2Ru
Alex-ID
agm042482272
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
334.89
ų
Cell a
8.1492
Å
Cell b
8.1492
Å
Cell c
8.1492
Å
α angle
137.78
°
β angle
105.60
°
γ angle
89.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Si5Ir2Ru
Tb
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9551
eV/atom
Corrected total energy
-145.8580
eV
Raw total energy
-145.8580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
8.9858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Tb2Si5Ir2Ru

Computed at

2024-09-25 04:16:11.288151

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: agm042482272).

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 agm042482272
data_agm042482272
_cell_length_a     8.14916
_cell_length_b     8.14916
_cell_length_c     8.14916
_cell_angle_alpha  137.77972
_cell_angle_beta   105.59827
_cell_angle_gamma  89.45811
_cell_volume       334.88897
_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 0.89963 0.63068 0.26895 1.00000
  Tb2 Tb 0.36172 0.13068 0.23105 1.00000
  Tb3 Tb 0.10037 0.36932 0.73105 1.00000
  Tb4 Tb 0.63828 0.86932 0.76895 1.00000
  Si1 Si 0.24484 0.89802 0.34682 1.00000
  Si2 Si 0.55120 0.39802 0.15318 1.00000
  Si3 Si 0.75516 0.10198 0.65318 1.00000
  Si4 Si 0.44880 0.60198 0.84682 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.72272 0.47272 0.75000 1.00000
  Si8 Si 0.27728 0.52728 0.25000 1.00000
  Si9 Si 0.27728 0.02728 0.75000 1.00000
  Si10 Si 0.72272 0.97272 0.25000 1.00000
  Ir1 Ir 0.97192 0.85911 0.11281 1.00000
  Ir2 Ir 0.74630 0.35911 0.38719 1.00000
  Ir3 Ir 0.02808 0.14089 0.88719 1.00000
  Ir4 Ir 0.25370 0.64089 0.61281 1.00000
  Ru1 Ru 0.50000 0.25000 0.75000 1.00000
  Ru2 Ru 0.50000 0.75000 0.25000 1.00000
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