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Th2Si4Ru5

Alexandria ALEX

Alex-ID: agm003365367 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Si4Ru5
Alex-ID
agm003365367
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
190.43
ų
Cell a
5.8757
Å
Cell b
5.8262
Å
Cell c
7.0800
Å
α angle
77.92
°
β angle
65.48
°
γ angle
59.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si4Ru5
Th
2.00 · 18.2%
Si
4.00 · 36.4%
Ru
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.7732
eV/atom
Corrected total energy
-91.4213
eV
Raw total energy
-91.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.1310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Th(SiRu)2 Ru

Computed at

2022-02-05 15:19:59.116279

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: agm003365367).

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 agm003365367
data_agm003365367
_cell_length_a     5.87568
_cell_length_b     5.82617
_cell_length_c     7.08005
_cell_angle_alpha  77.92240
_cell_angle_beta   65.48406
_cell_angle_gamma  59.71848
_cell_volume       190.43065
_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 0.86863 0.00000 0.26273 1.00000
  Th2 Th 0.13137 0.00000 0.73727 1.00000
  Si1 Si 0.48804 0.29486 0.72906 1.00000
  Si2 Si 0.51196 0.70514 0.27094 1.00000
  Si3 Si 0.21710 0.29486 0.27094 1.00000
  Si4 Si 0.78290 0.70514 0.72906 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.25000 0.50000 0.50000 1.00000
  Ru5 Ru 0.75000 0.50000 0.50000 1.00000
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