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ThSiIrN

Alexandria ALEX

Alex-ID: agm005202947 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThSiIrN
Alex-ID
agm005202947
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
129.87
ų
Cell a
3.9973
Å
Cell b
3.9973
Å
Cell c
8.1279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiIrN
Th
2.00 · 25.0%
Si
2.00 · 25.0%
Ir
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3409
eV/atom
Corrected total energy
-70.0452
eV
Raw total energy
-70.0452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
1.5426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

Th4Si9Ir13 Th(SiIr)2 Si3N4 Th3N4

Computed at

2022-07-10 15:41:44.881268

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: agm005202947).

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 agm005202947
data_agm005202947
_cell_length_a     3.99728
_cell_length_b     3.99728
_cell_length_c     8.12791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.86994
_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 0.00000 0.50000 0.82962 1.00000
  Th2 Th 0.50000 0.00000 0.17038 1.00000
  Si1 Si 0.00000 0.50000 0.33963 1.00000
  Si2 Si 0.50000 0.00000 0.66037 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.88096 1.00000
  N2 N 0.00000 0.50000 0.11904 1.00000
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