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Re3(Tc2Ru)2

Alexandria ALEX

Alex-ID: agm005595045 · Space group: C2/c (#15)

Basic Information

Formula
Re3(Tc2Ru)2
Alex-ID
agm005595045
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
269.64
ų
Cell a
4.6707
Å
Cell b
7.8602
Å
Cell c
7.8602
Å
α angle
70.73
°
β angle
83.35
°
γ angle
83.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3(Tc2Ru)2
Re
6.00 · 33.3%
Tc
8.00 · 44.4%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
0.1981
eV/atom
Corrected total energy
-191.1538
eV
Raw total energy
-191.1538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
17.3432
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Re2Tc5Ru ReTcRu Re3Ru

Computed at

2023-06-29 04:16:20.019997

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: agm005595045).

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 agm005595045
data_agm005595045
_cell_length_a     4.67067
_cell_length_b     7.86022
_cell_length_c     7.86022
_cell_angle_alpha  70.72503
_cell_angle_beta   83.35496
_cell_angle_gamma  83.35491
_cell_volume       269.63640
_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 0.06245 0.93743 0.71559 1.00000
  Re2 Re 0.43755 0.28441 0.06257 1.00000
  Re3 Re 0.93755 0.06257 0.28441 1.00000
  Re4 Re 0.56245 0.71559 0.93743 1.00000
  Re5 Re 0.25000 0.34852 0.65148 1.00000
  Re6 Re 0.75000 0.65148 0.34852 1.00000
  Tc1 Tc 0.55202 0.06574 0.81887 1.00000
  Tc2 Tc 0.94798 0.18113 0.93426 1.00000
  Tc3 Tc 0.44798 0.93426 0.18113 1.00000
  Tc4 Tc 0.05202 0.81887 0.06574 1.00000
  Tc5 Tc 0.65394 0.86146 0.57425 1.00000
  Tc6 Tc 0.84606 0.42575 0.13854 1.00000
  Tc7 Tc 0.34606 0.13854 0.42575 1.00000
  Tc8 Tc 0.15394 0.57425 0.86146 1.00000
  Ru1 Ru 0.18669 0.70606 0.50950 1.00000
  Ru2 Ru 0.31331 0.49050 0.29394 1.00000
  Ru3 Ru 0.81331 0.29394 0.49050 1.00000
  Ru4 Ru 0.68669 0.50950 0.70606 1.00000
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