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Th4TcRu

Alexandria ALEX

Alex-ID: agm005803260 · Space group: P2_1/m (#11)

Basic Information

Formula
Th4TcRu
Alex-ID
agm005803260
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
328.28
ų
Cell a
6.3966
Å
Cell b
6.9842
Å
Cell c
7.3485
Å
α angle
90.00
°
β angle
90.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TcRu
Th
8.00 · 66.7%
Tc
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2625
eV/atom
Corrected total energy
-101.8131
eV
Raw total energy
-101.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Th7Ru3 Th7Tc3 ThRu

Computed at

2023-08-05 04:26:49.275267

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: agm005803260).

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 agm005803260
data_agm005803260
_cell_length_a     6.39662
_cell_length_b     6.98417
_cell_length_c     7.34846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.42313
_cell_angle_gamma  90.00000
_cell_volume       328.28392
_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 0.10224 0.25000 0.38977 1.00000
  Th2 Th 0.89776 0.75000 0.61023 1.00000
  Th3 Th 0.89815 0.25000 0.89345 1.00000
  Th4 Th 0.10185 0.75000 0.10655 1.00000
  Th5 Th 0.58543 0.00016 0.25151 1.00000
  Th6 Th 0.41456 0.50016 0.74849 1.00000
  Th7 Th 0.58544 0.49984 0.25151 1.00000
  Th8 Th 0.41457 0.99984 0.74849 1.00000
  Tc1 Tc 0.71196 0.25000 0.56207 1.00000
  Tc2 Tc 0.28804 0.75000 0.43793 1.00000
  Ru1 Ru 0.29621 0.25000 0.05615 1.00000
  Ru2 Ru 0.70379 0.75000 0.94385 1.00000
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