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Tb2Th2SiIr4

Alexandria ALEX

Alex-ID: agm004567366 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Th2SiIr4
Alex-ID
agm004567366
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.72
ų
Cell a
6.5557
Å
Cell b
6.5557
Å
Cell c
6.5557
Å
α angle
88.07
°
β angle
121.12
°
γ angle
121.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Th2SiIr4
Tb
2.00 · 22.2%
Th
2.00 · 22.2%
Si
1.00 · 11.1%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5799
eV/atom
Formation energy
-0.4126
eV/atom
Corrected total energy
-68.6901
eV
Raw total energy
-68.6901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Tb3Si2Ir3 TbThIr2 ThIr

Computed at

2022-06-20 08:22:28.979214

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: agm004567366).

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 agm004567366
data_agm004567366
_cell_length_a     6.55566
_cell_length_b     6.55566
_cell_length_c     6.55566
_cell_angle_alpha  88.06938
_cell_angle_beta   121.12083
_cell_angle_gamma  121.12083
_cell_volume       195.72461
_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 0.50000 0.75000 0.25000 1.00000
  Tb2 Tb 0.50000 0.25000 0.75000 1.00000
  Th1 Th 0.00000 0.69151 0.69151 1.00000
  Th2 Th 1.00000 0.30849 0.30849 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.74195 0.25805 1.00000
  Ir2 Ir 0.48390 0.74195 0.74195 1.00000
  Ir3 Ir 0.00000 0.25805 0.74195 1.00000
  Ir4 Ir 0.51610 0.25805 0.25805 1.00000
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