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Tc6HRu2

Alexandria ALEX

Alex-ID: agm073028637 · Space group: P-6m2 (#187)

Basic Information

Formula
Tc6HRu2
Alex-ID
agm073028637
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
118.10
ų
Cell a
5.5947
Å
Cell b
5.5947
Å
Cell c
4.3567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc6HRu2
Tc
6.00 · 66.7%
H
1.00 · 11.1%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-83.7793
eV
Raw total energy
-83.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Tc5Ru2 Tc2H TcRu

Computed at

2024-10-29 03:45:43

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: agm073028637).

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 agm073028637
data_agm073028637
_cell_length_a     5.59467
_cell_length_b     5.59467
_cell_length_c     4.35672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.09731
_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
  Tc1 Tc 0.16588 0.33177 0.50000 1.00000
  Tc2 Tc 0.16588 0.83412 0.50000 1.00000
  Tc3 Tc 0.66823 0.83412 0.50000 1.00000
  Tc4 Tc 0.35139 0.17570 0.00000 1.00000
  Tc5 Tc 0.82430 0.64861 0.00000 1.00000
  Tc6 Tc 0.82430 0.17570 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.50000 1.00000
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