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Re2Tc5Ru

Alexandria ALEX

Alex-ID: agm040306396 · Space group: Cm (#8)

Basic Information

Formula
Re2Tc5Ru
Alex-ID
agm040306396
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
116.47
ų
Cell a
5.2001
Å
Cell b
5.2001
Å
Cell c
6.5033
Å
α angle
54.98
°
β angle
54.98
°
γ angle
64.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Tc5Ru
Re
2.00 · 25.0%
Tc
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0288
eV/atom
Corrected total energy
-86.2326
eV
Raw total energy
-86.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Re2Tc5Ru

Computed at

2024-11-03 04:28:09.465010

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: agm040306396).

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 agm040306396
data_agm040306396
_cell_length_a     5.20006
_cell_length_b     5.20006
_cell_length_c     6.50334
_cell_angle_alpha  54.98345
_cell_angle_beta   54.98345
_cell_angle_gamma  64.20478
_cell_volume       116.47315
_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 0.54352 0.54352 0.19459 1.00000
  Re2 Re 0.45968 0.45968 0.85855 1.00000
  Tc1 Tc 0.46070 0.95551 0.36172 1.00000
  Tc2 Tc 0.95551 0.46070 0.36172 1.00000
  Tc3 Tc 0.04256 0.54008 0.69541 1.00000
  Tc4 Tc 0.54008 0.04256 0.69541 1.00000
  Tc5 Tc 0.04038 0.04038 0.19311 1.00000
  Ru1 Ru 0.95764 0.95764 0.86249 1.00000
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