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Th4Ir2PdRu

Alexandria ALEX

Alex-ID: agm090209092 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Th4Ir2PdRu
Alex-ID
agm090209092
Elements
4
Sites
16
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
379.94
ų
Cell a
7.2305
Å
Cell b
7.2305
Å
Cell c
7.5960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ir2PdRu
Th
8.00 · 50.0%
Ir
4.00 · 25.0%
Pd
2.00 · 12.5%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.8378
eV/atom
Corrected total energy
-137.1649
eV
Raw total energy
-137.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
10.4853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1765_spg66

Decomposition

Th2PdRu ThIr

Computed at

2025-03-23 07:34:30

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: agm090209092).

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 agm090209092
data_agm090209092
_cell_length_a     7.23046
_cell_length_b     7.23046
_cell_length_c     7.59597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91052
_cell_volume       379.94245
_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 0.54926 0.45074 0.76456 1.00000
  Th2 Th 0.03235 0.96765 0.76337 1.00000
  Th3 Th 0.96765 0.03235 0.26337 1.00000
  Th4 Th 0.45074 0.54926 0.26456 1.00000
  Th5 Th 0.05685 0.46846 0.61004 1.00000
  Th6 Th 0.53154 0.94315 0.61004 1.00000
  Th7 Th 0.46846 0.05685 0.11004 1.00000
  Th8 Th 0.94315 0.53154 0.11004 1.00000
  Ir1 Ir 0.79197 0.71183 0.50080 1.00000
  Ir2 Ir 0.28817 0.20803 0.50080 1.00000
  Ir3 Ir 0.20803 0.28817 0.00080 1.00000
  Ir4 Ir 0.71183 0.79197 0.00080 1.00000
  Pd1 Pd 0.70724 0.29276 0.39595 1.00000
  Pd2 Pd 0.29276 0.70724 0.89595 1.00000
  Ru1 Ru 0.78376 0.21624 0.85899 1.00000
  Ru2 Ru 0.21624 0.78376 0.35899 1.00000
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