Navigation

HEAS Data Platform · Materials Science Database

Tc2Ru8Rh

Alexandria ALEX

Alex-ID: agm005967973 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Ru8Rh
Alex-ID
agm005967973
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.57
ų
Cell a
4.2717
Å
Cell b
7.2579
Å
Cell c
6.6473
Å
α angle
122.57
°
β angle
108.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ru8Rh
Tc
2.00 · 18.2%
Ru
8.00 · 72.7%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
0.2194
eV/atom
Corrected total energy
-99.8768
eV
Raw total energy
-99.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2140_spg12

Decomposition

TcRu3 TcRh2 Ru

Computed at

2023-10-01 11:18:00

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: agm005967973).

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 agm005967973
data_agm005967973
_cell_length_a     4.27170
_cell_length_b     7.25785
_cell_length_c     6.64733
_cell_angle_alpha  122.56604
_cell_angle_beta   108.74213
_cell_angle_gamma  90.00000
_cell_volume       160.56780
_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 0.21508 0.68252 0.43016 1.00000
  Tc2 Tc 0.78492 0.31748 0.56984 1.00000
  Ru1 Ru 0.59217 0.42703 0.18433 1.00000
  Ru2 Ru 0.31458 0.12912 0.62916 1.00000
  Ru3 Ru 0.15711 0.26163 0.31422 1.00000
  Ru4 Ru 0.05909 0.81629 0.11817 1.00000
  Ru5 Ru 0.84289 0.73837 0.68578 1.00000
  Ru6 Ru 0.68542 0.87088 0.37084 1.00000
  Ru7 Ru 0.40783 0.57297 0.81567 1.00000
  Ru8 Ru 0.94091 0.18371 0.88183 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
Get direct link