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Tb8Ru2Rh

Alexandria ALEX

Alex-ID: agm006014455 · Space group: Cm (#8)

Basic Information

Formula
Tb8Ru2Rh
Alex-ID
agm006014455
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
293.60
ų
Cell a
5.9519
Å
Cell b
7.5674
Å
Cell c
7.5674
Å
α angle
113.59
°
β angle
100.77
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ru2Rh
Tb
8.00 · 72.7%
Ru
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-66.0930
eV
Raw total energy
-66.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Tb5Rh2 Tb5Ru2 Tb3Ru

Computed at

2023-09-29 21:05:29

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: agm006014455).

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 agm006014455
data_agm006014455
_cell_length_a     5.95189
_cell_length_b     7.56742
_cell_length_c     7.56742
_cell_angle_alpha  113.59427
_cell_angle_beta   100.76983
_cell_angle_gamma  100.76984
_cell_volume       293.59892
_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 0.58379 0.34208 0.08235 1.00000
  Tb2 Tb 0.58379 0.08235 0.34208 1.00000
  Tb3 Tb 0.18144 0.36405 0.36405 1.00000
  Tb4 Tb 0.98941 0.21214 0.78774 1.00000
  Tb5 Tb 0.98941 0.78774 0.21214 1.00000
  Tb6 Tb 0.80272 0.64242 0.64242 1.00000
  Tb7 Tb 0.38734 0.92361 0.66370 1.00000
  Tb8 Tb 0.38734 0.66370 0.92361 1.00000
  Ru1 Ru 0.49374 0.69800 0.31576 1.00000
  Ru2 Ru 0.49374 0.31576 0.69800 1.00000
  Rh1 Rh 0.10695 0.00210 0.00210 1.00000
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