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ThSiIr

Alexandria ALEX

Alex-ID: agm005478149 · Space group: I4_1md (#109)

Basic Information

Formula
ThSiIr
Alex-ID
agm005478149
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
126.52
ų
Cell a
7.7904
Å
Cell b
7.7904
Å
Cell c
7.7904
Å
α angle
148.80
°
β angle
148.80
°
γ angle
44.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiIr
Th
2.00 · 33.3%
Si
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.0194
eV/atom
Corrected total energy
-49.5295
eV
Raw total energy
-49.5295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

Th3(SiIr)4 Th3(Si2Ir)2 ThIr

Computed at

2023-03-21 23:04:48.084255

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: agm005478149).

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 agm005478149
data_agm005478149
_cell_length_a     7.79036
_cell_length_b     7.79036
_cell_length_c     7.79036
_cell_angle_alpha  148.79519
_cell_angle_beta   148.79519
_cell_angle_gamma  44.71287
_cell_volume       126.52421
_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
  Th1 Th 0.07778 0.57778 0.50000 1.00000
  Th2 Th 0.32778 0.32778 0.00000 1.00000
  Si1 Si 0.50038 0.00038 0.50000 1.00000
  Si2 Si 0.75038 0.75038 0.00000 1.00000
  Ir1 Ir 0.66884 0.16884 0.50000 1.00000
  Ir2 Ir 0.91884 0.91884 0.00000 1.00000
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