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Re2Tc5Ru

Alexandria ALEX

Alex-ID: agm044353063 · Space group: Fmm2 (#42)

Basic Information

Formula
Re2Tc5Ru
Alex-ID
agm044353063
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
116.47
ų
Cell a
6.5067
Å
Cell b
5.5261
Å
Cell c
5.2000
Å
α angle
74.62
°
β angle
54.97
°
γ angle
50.41
°

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
0.0000
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-86.2492
eV
Raw total energy
-86.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

Re2Tc5Ru

Computed at

2024-10-15 18:23:02.721478

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: agm044353063).

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 agm044353063
data_agm044353063
_cell_length_a     6.50667
_cell_length_b     5.52606
_cell_length_c     5.20003
_cell_angle_alpha  74.62170
_cell_angle_beta   54.97318
_cell_angle_gamma  50.40512
_cell_volume       116.47181
_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 0.18143 0.67761 0.32239 1.00000
  Re2 Re 0.67761 0.18143 0.81857 1.00000
  Tc1 Tc 0.18089 0.18089 0.31911 1.00000
  Tc2 Tc 0.76343 0.26613 0.23657 1.00000
  Tc3 Tc 0.26613 0.76343 0.73387 1.00000
  Tc4 Tc 0.68089 0.68089 0.81911 1.00000
  Tc5 Tc 0.76252 0.76252 0.23748 1.00000
  Ru1 Ru 0.26379 0.26379 0.73621 1.00000
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