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Th8Tc2Ru

Alexandria ALEX

Alex-ID: agm006014767 · Space group: Cm (#8)

Basic Information

Formula
Th8Tc2Ru
Alex-ID
agm006014767
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
312.41
ų
Cell a
6.2971
Å
Cell b
7.7892
Å
Cell c
7.7892
Å
α angle
117.37
°
β angle
101.70
°
γ angle
101.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Tc2Ru
Th
8.00 · 72.7%
Tc
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-90.0455
eV
Raw total energy
-90.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
14.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Th7Ru3 Th7Tc3 Th

Computed at

2023-10-01 11:06:56

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: agm006014767).

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 agm006014767
data_agm006014767
_cell_length_a     6.29706
_cell_length_b     7.78921
_cell_length_c     7.78921
_cell_angle_alpha  117.36538
_cell_angle_beta   101.70044
_cell_angle_gamma  101.70043
_cell_volume       312.40939
_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 0.59443 0.36486 0.10251 1.00000
  Th2 Th 0.59443 0.10251 0.36486 1.00000
  Th3 Th 0.16329 0.34919 0.34919 1.00000
  Th4 Th 0.98015 0.19263 0.78356 1.00000
  Th5 Th 0.98015 0.78356 0.19263 1.00000
  Th6 Th 0.80355 0.64857 0.64857 1.00000
  Th7 Th 0.36425 0.90338 0.65114 1.00000
  Th8 Th 0.36425 0.65114 0.90338 1.00000
  Tc1 Tc 0.47745 0.70616 0.32035 1.00000
  Tc2 Tc 0.47745 0.32035 0.70616 1.00000
  Ru1 Ru 0.20028 0.01158 0.01158 1.00000
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