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ThRu

Alexandria ALEX

Alex-ID: agm014097891 · Space group: Immm (#71)

Basic Information

Formula
ThRu
Alex-ID
agm014097891
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.27
ų
Cell a
8.9555
Å
Cell b
8.9555
Å
Cell c
4.1149
Å
α angle
76.73
°
β angle
103.27
°
γ angle
155.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThRu
Th
3.00 · 50.0%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.4857
eV/atom
Corrected total energy
-53.0091
eV
Raw total energy
-53.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0971
eV
DOS at Fermi level
3.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9236_spg71

Decomposition

ThRu

Computed at

2025-04-01 18:29:27

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: agm014097891).

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 agm014097891
data_agm014097891
_cell_length_a     8.95551
_cell_length_b     8.95551
_cell_length_c     4.11495
_cell_angle_alpha  76.72828
_cell_angle_beta   103.27172
_cell_angle_gamma  155.05840
_cell_volume       135.26764
_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 0.67505 0.32495 0.17514 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.32495 0.67505 0.82486 1.00000
  Ru1 Ru 0.85678 0.14322 0.35659 1.00000
  Ru2 Ru 0.14322 0.85678 0.64341 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
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