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Th3Si3Ru2

Alexandria ALEX

Alex-ID: agm009307338 · Space group: Cmcm (#63)

Basic Information

Formula
Th3Si3Ru2
Alex-ID
agm009307338
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
331.22
ų
Cell a
5.8114
Å
Cell b
5.8114
Å
Cell c
14.3316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si3Ru2
Th
6.00 · 37.5%
Si
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.7582
eV/atom
Corrected total energy
-126.3072
eV
Raw total energy
-126.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.0813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Th3Si2 Th7Ru3 Th(SiRu)2

Computed at

2024-03-08 00:58:33.344213

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: agm009307338).

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 agm009307338
data_agm009307338
_cell_length_a     5.81144
_cell_length_b     5.81144
_cell_length_c     14.33156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.81898
_cell_volume       331.21586
_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 0.08602 0.91398 0.88357 1.00000
  Th2 Th 0.91398 0.08602 0.38357 1.00000
  Th3 Th 0.08602 0.91398 0.61643 1.00000
  Th4 Th 0.91398 0.08602 0.11643 1.00000
  Th5 Th 0.37698 0.62302 0.75000 1.00000
  Th6 Th 0.62302 0.37698 0.25000 1.00000
  Si1 Si 0.38726 0.61274 0.95720 1.00000
  Si2 Si 0.61274 0.38726 0.45720 1.00000
  Si3 Si 0.38726 0.61274 0.54280 1.00000
  Si4 Si 0.61274 0.38726 0.04280 1.00000
  Si5 Si 0.68432 0.31568 0.75000 1.00000
  Si6 Si 0.31568 0.68432 0.25000 1.00000
  Ru1 Ru 0.21732 0.78268 0.42633 1.00000
  Ru2 Ru 0.78268 0.21732 0.92633 1.00000
  Ru3 Ru 0.21732 0.78268 0.07367 1.00000
  Ru4 Ru 0.78268 0.21732 0.57367 1.00000
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