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Tb2Si3Ir

Alexandria ALEX

Alex-ID: agm003427876 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Si3Ir
Alex-ID
agm003427876
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
234.69
ų
Cell a
5.7627
Å
Cell b
5.7627
Å
Cell c
8.1635
Å
α angle
110.79
°
β angle
110.79
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Si3Ir
Tb
4.00 · 33.3%
Si
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9182
eV/atom
Corrected total energy
-79.8082
eV
Raw total energy
-79.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
3.7296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Tb2Si3Ir

Computed at

2022-02-14 16:00:59.901786

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: agm003427876).

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 agm003427876
data_agm003427876
_cell_length_a     5.76271
_cell_length_b     5.76271
_cell_length_c     8.16346
_cell_angle_alpha  110.79039
_cell_angle_beta   110.79039
_cell_angle_gamma  89.67658
_cell_volume       234.68628
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.74751 0.25249 0.00000 1.00000
  Tb3 Tb 0.25000 0.75000 0.50000 1.00000
  Tb4 Tb 0.25249 0.74751 0.00000 1.00000
  Si1 Si 0.83431 0.83431 0.16716 1.00000
  Si2 Si 0.66715 0.66715 0.83284 1.00000
  Si3 Si 0.16569 0.16569 0.83284 1.00000
  Si4 Si 0.33285 0.33285 0.16716 1.00000
  Si5 Si 0.16709 0.16709 0.33417 1.00000
  Si6 Si 0.83291 0.83291 0.66583 1.00000
  Ir1 Ir 0.66621 0.66621 0.33242 1.00000
  Ir2 Ir 0.33379 0.33379 0.66758 1.00000
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