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Tc13Ru2

Alexandria ALEX

Alex-ID: agm003285673 · Space group: P-1 (#2)

Basic Information

Formula
Tc13Ru2
Alex-ID
agm003285673
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.99
ų
Cell a
6.7130
Å
Cell b
4.7380
Å
Cell c
7.2512
Å
α angle
83.78
°
β angle
107.94
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc13Ru2
Tc
13.00 · 86.7%
Ru
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-152.2080
eV
Raw total energy
-152.2080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_5_spg2

Decomposition

Tc3Ru Tc

Computed at

2022-01-16 00:44:59.755275

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: agm003285673).

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 agm003285673
data_agm003285673
_cell_length_a     6.71305
_cell_length_b     4.73795
_cell_length_c     7.25118
_cell_angle_alpha  83.78328
_cell_angle_beta   107.94343
_cell_angle_gamma  90.03347
_cell_volume       217.99279
_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 0.86553 0.06613 0.60021 1.00000
  Tc2 Tc 0.13447 0.93387 0.39979 1.00000
  Tc3 Tc 0.00000 0.00000 0.00000 1.00000
  Tc4 Tc 0.53551 0.73253 0.60219 1.00000
  Tc5 Tc 0.46449 0.26747 0.39781 1.00000
  Tc6 Tc 0.19918 0.39906 0.59890 1.00000
  Tc7 Tc 0.80082 0.60094 0.40110 1.00000
  Tc8 Tc 0.33183 0.33246 0.00009 1.00000
  Tc9 Tc 0.66817 0.66754 0.99991 1.00000
  Tc10 Tc 0.26714 0.86513 0.80045 1.00000
  Tc11 Tc 0.73286 0.13487 0.19955 1.00000
  Tc12 Tc 0.59968 0.20292 0.79844 1.00000
  Tc13 Tc 0.40032 0.79708 0.20156 1.00000
  Ru1 Ru 0.93301 0.53380 0.80001 1.00000
  Ru2 Ru 0.06699 0.46620 0.19999 1.00000
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