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HEAS Data Platform · Materials Science Database

ThSiIrC

Alexandria ALEX

Alex-ID: agm005209302 · Space group: P4/nmm (#129)

Basic Information

Formula
ThSiIrC
Alex-ID
agm005209302
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
134.23
ų
Cell a
3.9991
Å
Cell b
3.9991
Å
Cell c
8.3928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiIrC
Th
2.00 · 25.0%
Si
2.00 · 25.0%
Ir
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.7547
eV/atom
Corrected total energy
-67.8982
eV
Raw total energy
-67.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Th3(SiIr)4 C ThC2

Computed at

2022-07-10 10:14:37.711624

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: agm005209302).

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 agm005209302
data_agm005209302
_cell_length_a     3.99914
_cell_length_b     3.99914
_cell_length_c     8.39281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.22751
_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 0.83834 1.00000
  Th2 Th 0.50000 0.00000 0.16166 1.00000
  Si1 Si 0.00000 0.50000 0.34534 1.00000
  Si2 Si 0.50000 0.00000 0.65466 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.87412 1.00000
  C2 C 0.00000 0.50000 0.12588 1.00000
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