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Th5(TcRu)2

Alexandria ALEX

Alex-ID: agm010037355 · Space group: Cmce (#64)

Basic Information

Formula
Th5(TcRu)2
Alex-ID
agm010037355
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
432.65
ų
Cell a
8.5841
Å
Cell b
8.5841
Å
Cell c
7.4501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(TcRu)2
Th
10.00 · 55.6%
Tc
4.00 · 22.2%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-156.9791
eV
Raw total energy
-156.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
15.9190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

ThTc2 Th7Tc3 ThRu

Computed at

2024-03-08 08:36:19.469917

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: agm010037355).

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 agm010037355
data_agm010037355
_cell_length_a     8.58413
_cell_length_b     8.58413
_cell_length_c     7.45006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.99129
_cell_volume       432.64958
_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 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.82592 0.54032 0.17187 1.00000
  Th4 Th 0.45968 0.17408 0.82813 1.00000
  Th5 Th 0.95968 0.67408 0.67187 1.00000
  Th6 Th 0.32592 0.04032 0.32813 1.00000
  Th7 Th 0.17408 0.45968 0.82813 1.00000
  Th8 Th 0.54032 0.82592 0.17187 1.00000
  Th9 Th 0.04032 0.32592 0.32813 1.00000
  Th10 Th 0.67408 0.95968 0.67187 1.00000
  Tc1 Tc 0.88406 0.88406 0.37676 1.00000
  Tc2 Tc 0.11594 0.11594 0.62324 1.00000
  Tc3 Tc 0.61594 0.61594 0.87676 1.00000
  Tc4 Tc 0.38406 0.38406 0.12324 1.00000
  Ru1 Ru 0.21376 0.78624 0.00000 1.00000
  Ru2 Ru 0.71376 0.28624 0.50000 1.00000
  Ru3 Ru 0.78624 0.21376 0.00000 1.00000
  Ru4 Ru 0.28624 0.71376 0.50000 1.00000
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