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TcRh2

Alexandria ALEX

Alex-ID: agm005509246 · Space group: Pa-3 (#205)

Basic Information

Formula
TcRh2
Alex-ID
agm005509246
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
208.44
ų
Cell a
5.9292
Å
Cell b
5.9292
Å
Cell c
5.9292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcRh2
Rh
8.00 · 66.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.9378
eV/atom
Formation energy
0.7921
eV/atom
Corrected total energy
-90.7698
eV
Raw total energy
-90.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4451
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_2643_spg62

Decomposition

TcRh2

Computed at

2023-05-04 13:23:42

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: agm005509246).

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 agm005509246
data_agm005509246
_cell_length_a     5.92916
_cell_length_b     5.92916
_cell_length_c     5.92916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.43875
_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
  Rh1 Rh 0.12264 0.62264 0.87736 1.00000
  Rh2 Rh 0.12264 0.87736 0.37736 1.00000
  Rh3 Rh 0.37736 0.12264 0.87736 1.00000
  Rh4 Rh 0.37736 0.37736 0.37736 1.00000
  Rh5 Rh 0.62264 0.62264 0.62264 1.00000
  Rh6 Rh 0.62264 0.87736 0.12264 1.00000
  Rh7 Rh 0.87736 0.12264 0.62264 1.00000
  Rh8 Rh 0.87736 0.37736 0.12264 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.50000 1.00000
  Tc4 Tc 0.50000 0.50000 0.00000 1.00000
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