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ThSiRuC

Alexandria ALEX

Alex-ID: agm005209249 · Space group: P4/nmm (#129)

Basic Information

Formula
ThSiRuC
Alex-ID
agm005209249
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
134.02
ų
Cell a
3.9859
Å
Cell b
3.9859
Å
Cell c
8.4352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiRuC
Th
2.00 · 25.0%
Si
2.00 · 25.0%
Ru
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-67.5236
eV
Raw total energy
-67.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.6043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Th(SiRu)2 ThC2

Computed at

2022-07-10 10:19:37.051838

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: agm005209249).

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 agm005209249
data_agm005209249
_cell_length_a     3.98595
_cell_length_b     3.98595
_cell_length_c     8.43525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.01743
_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 0.84019 1.00000
  Th2 Th 0.50000 0.00000 0.15981 1.00000
  Si1 Si 0.00000 0.50000 0.34793 1.00000
  Si2 Si 0.50000 0.00000 0.65207 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.87340 1.00000
  C2 C 0.00000 0.50000 0.12660 1.00000
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