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CuTc3Rh5

Alexandria ALEX

Alex-ID: agm072641018 · Space group: Cm (#8)

Basic Information

Formula
CuTc3Rh5
Alex-ID
agm072641018
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.29
ų
Cell a
6.0679
Å
Cell b
6.0679
Å
Cell c
6.0947
Å
α angle
72.57
°
β angle
72.57
°
γ angle
36.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTc3Rh5
Cu
1.00 · 11.1%
Tc
3.00 · 33.3%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-72.3659
eV
Raw total energy
-72.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1076_spg8

Decomposition

TcRh2 Cu TcRh

Computed at

2024-09-24 05:38:17.741511

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: agm072641018).

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 agm072641018
data_agm072641018
_cell_length_a     6.06794
_cell_length_b     6.06794
_cell_length_c     6.09471
_cell_angle_alpha  72.56666
_cell_angle_beta   72.56666
_cell_angle_gamma  36.71339
_cell_volume       127.29413
_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
  Cu1 Cu 0.90543 0.90543 0.87252 1.00000
  Tc1 Tc 0.46160 0.46160 0.53776 1.00000
  Tc2 Tc 0.79469 0.79469 0.53382 1.00000
  Tc3 Tc 0.12891 0.12891 0.53470 1.00000
  Rh1 Rh 0.01501 0.01501 0.21528 1.00000
  Rh2 Rh 0.57386 0.57386 0.86237 1.00000
  Rh3 Rh 0.34829 0.34829 0.21373 1.00000
  Rh4 Rh 0.23972 0.23972 0.86342 1.00000
  Rh5 Rh 0.68231 0.68231 0.21470 1.00000
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