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Tb2CuRh2

Alexandria ALEX

Alex-ID: agm003400599 · Space group: C2/c (#15)

Basic Information

Formula
Tb2CuRh2
Alex-ID
agm003400599
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.67
ų
Cell a
5.6716
Å
Cell b
5.6716
Å
Cell c
7.6525
Å
α angle
75.50
°
β angle
75.50
°
γ angle
56.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CuRh2
Tb
4.00 · 40.0%
Cu
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.6398
eV/atom
Corrected total energy
-62.6528
eV
Raw total energy
-62.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.0123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Cu TbRh

Computed at

2022-02-10 07:29:43.954454

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: agm003400599).

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 agm003400599
data_agm003400599
_cell_length_a     5.67161
_cell_length_b     5.67162
_cell_length_c     7.65246
_cell_angle_alpha  75.49633
_cell_angle_beta   75.49613
_cell_angle_gamma  56.44189
_cell_volume       196.66962
_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
  Tb1 Tb 0.49609 0.20894 0.15134 1.00000
  Tb2 Tb 0.79106 0.50391 0.34866 1.00000
  Tb3 Tb 0.50391 0.79106 0.84866 1.00000
  Tb4 Tb 0.20894 0.49609 0.65134 1.00000
  Cu1 Cu 0.17371 0.82629 0.25000 1.00000
  Cu2 Cu 0.82629 0.17371 0.75000 1.00000
  Rh1 Rh 0.73359 0.00783 0.50554 1.00000
  Rh2 Rh 0.99217 0.26641 0.99446 1.00000
  Rh3 Rh 0.26641 0.99217 0.49446 1.00000
  Rh4 Rh 0.00783 0.73359 0.00554 1.00000
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