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Th2Si5Ni2Ru

Alexandria ALEX

Alex-ID: agm040935232 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2Si5Ni2Ru
Alex-ID
agm040935232
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
328.62
ų
Cell a
8.0843
Å
Cell b
8.0843
Å
Cell c
8.0843
Å
α angle
137.39
°
β angle
106.06
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si5Ni2Ru
Th
4.00 · 20.0%
Si
10.00 · 50.0%
Ni
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8360
eV/atom
Corrected total energy
-142.3273
eV
Raw total energy
-142.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.0117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Th2Si5Ni2Ru

Computed at

2024-12-12 03:41:34

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: agm040935232).

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 agm040935232
data_agm040935232
_cell_length_a     8.08431
_cell_length_b     8.08431
_cell_length_c     8.08431
_cell_angle_alpha  137.38559
_cell_angle_beta   106.06233
_cell_angle_gamma  89.27750
_cell_volume       328.61795
_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 0.89479 0.62955 0.26524 1.00000
  Th2 Th 0.36431 0.12955 0.23476 1.00000
  Th3 Th 0.10521 0.37045 0.73476 1.00000
  Th4 Th 0.63569 0.87045 0.76524 1.00000
  Si1 Si 0.23708 0.88957 0.34750 1.00000
  Si2 Si 0.54207 0.38957 0.15250 1.00000
  Si3 Si 0.76292 0.11043 0.65250 1.00000
  Si4 Si 0.45793 0.61043 0.84750 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.73118 0.48118 0.75000 1.00000
  Si8 Si 0.26882 0.51882 0.25000 1.00000
  Si9 Si 0.26882 0.01882 0.75000 1.00000
  Si10 Si 0.73118 0.98118 0.25000 1.00000
  Ni1 Ni 0.97200 0.86340 0.10860 1.00000
  Ni2 Ni 0.75480 0.36340 0.39140 1.00000
  Ni3 Ni 0.02800 0.13660 0.89140 1.00000
  Ni4 Ni 0.24520 0.63660 0.60860 1.00000
  Ru1 Ru 0.50000 0.25000 0.75000 1.00000
  Ru2 Ru 0.50000 0.75000 0.25000 1.00000
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