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Re5Tc2Ru

Alexandria ALEX

Alex-ID: agm005834643 · Space group: Fmm2 (#42)

Basic Information

Formula
Re5Tc2Ru
Alex-ID
agm005834643
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
117.71
ų
Cell a
5.5341
Å
Cell b
5.5341
Å
Cell c
5.2276
Å
α angle
105.42
°
β angle
105.42
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Tc2Ru
Re
5.00 · 62.5%
Tc
2.00 · 25.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-92.4701
eV
Raw total energy
-92.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

ReTc Re3Ru

Computed at

2023-09-05 12:56:20

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: agm005834643).

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 agm005834643
data_agm005834643
_cell_length_a     5.53407
_cell_length_b     5.53408
_cell_length_c     5.22758
_cell_angle_alpha  105.42438
_cell_angle_beta   105.42430
_cell_angle_gamma  119.83666
_cell_volume       117.71412
_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 0.23643 0.31931 0.49999 1.00000
  Re2 Re 0.31604 0.73264 0.00001 1.00000
  Re3 Re 0.82318 0.23974 0.99999 1.00000
  Re4 Re 0.73643 0.81934 0.50001 1.00000
  Re5 Re 0.31726 0.23849 0.00000 1.00000
  Tc1 Tc 0.23518 0.81659 0.49609 1.00000
  Tc2 Tc 0.73912 0.32053 0.50391 1.00000
  Ru1 Ru 0.81937 0.73635 1.00000 1.00000
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