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Th3Sn3Ir2Ru

Alexandria ALEX

Alex-ID: agm033239684 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th3Sn3Ir2Ru
Alex-ID
agm033239684
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
205.14
ų
Cell a
7.5783
Å
Cell b
7.5783
Å
Cell c
4.1247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Sn3Ir2Ru
Th
3.00 · 33.3%
Sn
3.00 · 33.3%
Ir
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8447
eV/atom
Corrected total energy
-68.8759
eV
Raw total energy
-68.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Th3Sn3Ir2Ru

Computed at

2024-12-11 23:22:48

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: agm033239684).

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 agm033239684
data_agm033239684
_cell_length_a     7.57829
_cell_length_b     7.57829
_cell_length_c     4.12465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.14491
_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 0.58801 0.00000 1.00000
  Th2 Th 0.58801 0.00000 0.00000 1.00000
  Th3 Th 0.41199 0.41199 0.00000 1.00000
  Sn1 Sn 0.75191 0.75191 0.50000 1.00000
  Sn2 Sn 0.24809 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.24809 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.50000 1.00000
  Ir2 Ir 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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