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Tb4RuRh

Alexandria ALEX

Alex-ID: agm005803027 · Space group: C2/c (#15)

Basic Information

Formula
Tb4RuRh
Alex-ID
agm005803027
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.29
ų
Cell a
6.3290
Å
Cell b
7.4733
Å
Cell c
7.9128
Å
α angle
113.94
°
β angle
108.75
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4RuRh
Tb
8.00 · 66.7%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.4951
eV/atom
Corrected total energy
-76.2546
eV
Raw total energy
-76.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
9.7477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Tb7Ru3 Tb5Rh3

Computed at

2023-07-31 05:16:36.829923

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: agm005803027).

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 agm005803027
data_agm005803027
_cell_length_a     6.32901
_cell_length_b     7.47326
_cell_length_c     7.91278
_cell_angle_alpha  113.94044
_cell_angle_beta   108.75187
_cell_angle_gamma  99.56311
_cell_volume       304.29312
_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 0.00458 0.23848 0.87043 1.00000
  Tb2 Tb 0.79411 0.69293 0.64832 1.00000
  Tb3 Tb 0.36586 0.63196 0.87043 1.00000
  Tb4 Tb 0.35421 0.95539 0.64832 1.00000
  Tb5 Tb 0.64579 0.04461 0.35168 1.00000
  Tb6 Tb 0.63414 0.36804 0.12957 1.00000
  Tb7 Tb 0.20589 0.30707 0.35168 1.00000
  Tb8 Tb 0.99542 0.76152 0.12957 1.00000
  Ru1 Ru 0.25146 0.00146 0.00291 1.00000
  Ru2 Ru 0.74854 0.99854 0.99709 1.00000
  Rh1 Rh 0.38579 0.63579 0.27157 1.00000
  Rh2 Rh 0.61421 0.36421 0.72843 1.00000
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