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Th4IrRu3

Alexandria ALEX

Alex-ID: agm017336867 · Space group: Pmm2 (#25)

Basic Information

Formula
Th4IrRu3
Alex-ID
agm017336867
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
182.62
ų
Cell a
3.9298
Å
Cell b
4.0482
Å
Cell c
11.4793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4IrRu3
Th
4.00 · 50.0%
Ir
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.6524
eV/atom
Corrected total energy
-71.5975
eV
Raw total energy
-71.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Th2IrRu ThRu

Computed at

2025-07-01 09:17:12

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: agm017336867).

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 agm017336867
data_agm017336867
_cell_length_a     3.92976
_cell_length_b     4.04821
_cell_length_c     11.47925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.61736
_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 0.50000 0.00000 0.36501 1.00000
  Th2 Th 0.00000 0.00000 0.86126 1.00000
  Th3 Th 0.00000 0.50000 0.13914 1.00000
  Th4 Th 0.50000 0.50000 0.63857 1.00000
  Ir1 Ir 0.50000 0.00000 0.09313 1.00000
  Ru1 Ru 0.00000 0.00000 0.59436 1.00000
  Ru2 Ru 0.00000 0.50000 0.40424 1.00000
  Ru3 Ru 0.50000 0.50000 0.90430 1.00000
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