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Tc2Rh

Alexandria ALEX

Alex-ID: agm005482669 · Space group: I4/mcm (#140)

Basic Information

Formula
Tc2Rh
Alex-ID
agm005482669
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
91.00
ų
Cell a
4.9503
Å
Cell b
4.9503
Å
Cell c
4.9503
Å
α angle
104.50
°
β angle
104.50
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Rh
Tc
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
0.1706
eV/atom
Corrected total energy
-55.1435
eV
Raw total energy
-55.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Tc3Rh TcRh

Computed at

2023-03-22 00:27:04.061728

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: agm005482669).

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 agm005482669
data_agm005482669
_cell_length_a     4.95030
_cell_length_b     4.95030
_cell_length_c     4.95030
_cell_angle_alpha  104.49533
_cell_angle_beta   104.49533
_cell_angle_gamma  119.96017
_cell_volume       91.00056
_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
  Tc1 Tc 0.63844 0.13844 0.77688 1.00000
  Tc2 Tc 0.13844 0.36156 0.50000 1.00000
  Tc3 Tc 0.86156 0.63844 0.50000 1.00000
  Tc4 Tc 0.36156 0.86156 0.22312 1.00000
  Rh1 Rh 0.75000 0.75000 0.00000 1.00000
  Rh2 Rh 0.25000 0.25000 0.00000 1.00000
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