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Re(TcRh3)2

Alexandria ALEX

Alex-ID: agm003498751 · Space group: C2/m (#12)

Basic Information

Formula
Re(TcRh3)2
Alex-ID
agm003498751
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.74
ų
Cell a
3.8496
Å
Cell b
4.7024
Å
Cell c
8.1848
Å
α angle
73.84
°
β angle
90.00
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(TcRh3)2
Re
1.00 · 11.1%
Tc
2.00 · 22.2%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-77.8172
eV
Raw total energy
-77.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

TcRh2 ReRh2

Computed at

2022-03-11 01:07:52.779564

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: agm003498751).

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 agm003498751
data_agm003498751
_cell_length_a     3.84958
_cell_length_b     4.70235
_cell_length_c     8.18476
_cell_angle_alpha  73.83907
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16241
_cell_volume       128.73660
_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 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.67185 0.34369 0.95003 1.00000
  Tc2 Tc 0.32815 0.65631 0.04997 1.00000
  Rh1 Rh 0.99659 0.99317 0.83331 1.00000
  Rh2 Rh 0.66289 0.32578 0.27697 1.00000
  Rh3 Rh 0.33711 0.67422 0.72303 1.00000
  Rh4 Rh 0.66922 0.33844 0.60823 1.00000
  Rh5 Rh 0.33078 0.66156 0.39177 1.00000
  Rh6 Rh 0.00341 0.00683 0.16669 1.00000
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