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Re6Tc2Ru

Alexandria ALEX

Alex-ID: agm005678333 · Space group: Immm (#71)

Basic Information

Formula
Re6Tc2Ru
Alex-ID
agm005678333
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.12
ų
Cell a
4.4918
Å
Cell b
7.4758
Å
Cell c
8.2825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re6Tc2Ru
Re
12.00 · 66.7%
Tc
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
0.3691
eV/atom
Corrected total energy
-202.7498
eV
Raw total energy
-202.7498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.4421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1791_spg12

Decomposition

Re4Tc ReTc Re3Ru

Computed at

2023-07-09 20:46:58.064809

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: agm005678333).

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 agm005678333
data_agm005678333
_cell_length_a     4.49176
_cell_length_b     7.47585
_cell_length_c     8.28251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00081
_cell_angle_gamma  90.00000
_cell_volume       278.12426
_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
  Re1 Re 0.50002 0.81648 0.15958 1.00000
  Re2 Re 0.49998 0.81652 0.84043 1.00000
  Re3 Re 0.50000 0.81722 0.49999 1.00000
  Re4 Re 1.00000 0.31722 0.00001 1.00000
  Re5 Re 0.99998 0.31648 0.34042 1.00000
  Re6 Re 0.00002 0.31651 0.65957 1.00000
  Re7 Re 0.99998 0.68348 0.34043 1.00000
  Re8 Re 0.00002 0.68352 0.65958 1.00000
  Re9 Re 0.00000 0.68278 0.99999 1.00000
  Re10 Re 0.50000 0.18278 0.50001 1.00000
  Re11 Re 0.50002 0.18349 0.15957 1.00000
  Re12 Re 0.49998 0.18352 0.84042 1.00000
  Tc1 Tc 0.49997 0.49998 0.30770 1.00000
  Tc2 Tc 0.50003 0.50002 0.69230 1.00000
  Tc3 Tc 0.00003 0.99998 0.19230 1.00000
  Tc4 Tc 0.99997 0.00002 0.80770 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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