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ReTcRu2

Alexandria ALEX

Alex-ID: agm003615366 · Space group: Pnma (#62)

Basic Information

Formula
ReTcRu2
Alex-ID
agm003615366
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
228.76
ų
Cell a
4.3462
Å
Cell b
4.7741
Å
Cell c
11.0252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcRu2
Re
4.00 · 25.0%
Tc
4.00 · 25.0%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.0593
eV/atom
Corrected total energy
-166.4120
eV
Raw total energy
-166.4120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
13.4483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7527_spg62

Decomposition

ReTcRu2

Computed at

2022-04-15 05:02:58.744525

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: agm003615366).

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 agm003615366
data_agm003615366
_cell_length_a     4.34622
_cell_length_b     4.77407
_cell_length_c     11.02518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.76331
_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 0.25000 0.58480 0.93843 1.00000
  Re2 Re 0.75000 0.41520 0.06157 1.00000
  Re3 Re 0.25000 0.08480 0.56157 1.00000
  Re4 Re 0.75000 0.91520 0.43843 1.00000
  Tc1 Tc 0.25000 0.58128 0.68688 1.00000
  Tc2 Tc 0.75000 0.41872 0.31312 1.00000
  Tc3 Tc 0.25000 0.08128 0.81312 1.00000
  Tc4 Tc 0.75000 0.91872 0.18688 1.00000
  Ru1 Ru 0.25000 0.58418 0.18816 1.00000
  Ru2 Ru 0.75000 0.41582 0.81184 1.00000
  Ru3 Ru 0.25000 0.08418 0.31184 1.00000
  Ru4 Ru 0.75000 0.91582 0.68816 1.00000
  Ru5 Ru 0.25000 0.58258 0.43704 1.00000
  Ru6 Ru 0.75000 0.41742 0.56296 1.00000
  Ru7 Ru 0.25000 0.08258 0.06296 1.00000
  Ru8 Ru 0.75000 0.91742 0.93704 1.00000
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