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Th6Ir2RuRh3

Alexandria ALEX

Alex-ID: agm004599337 · Space group: C2/m (#12)

Basic Information

Formula
Th6Ir2RuRh3
Alex-ID
agm004599337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.43
ų
Cell a
4.0997
Å
Cell b
8.2211
Å
Cell c
9.1755
Å
α angle
102.89
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Ir2RuRh3
Th
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
1.00 · 8.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.8442
eV/atom
Corrected total energy
-103.7170
eV
Raw total energy
-103.7170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th2IrRh Th2RuRh

Computed at

2022-06-29 00:03:05.849593

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: agm004599337).

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 agm004599337
data_agm004599337
_cell_length_a     4.09970
_cell_length_b     8.22105
_cell_length_c     9.17552
_cell_angle_alpha  102.89273
_cell_angle_beta   102.90905
_cell_angle_gamma  90.00000
_cell_volume       293.43027
_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 0.33594 0.91704 0.67188 1.00000
  Th2 Th 0.66644 0.58181 0.33289 1.00000
  Th3 Th 0.66406 0.08296 0.32812 1.00000
  Th4 Th 0.00016 0.24494 0.00032 1.00000
  Th5 Th 0.99984 0.75506 0.99968 1.00000
  Th6 Th 0.33356 0.41819 0.66711 1.00000
  Ir1 Ir 0.83292 0.66613 0.66584 1.00000
  Ir2 Ir 0.16708 0.33387 0.33416 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.83150 0.16670 0.66300 1.00000
  Rh3 Rh 0.16850 0.83330 0.33700 1.00000
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