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Tb5In2Ru2Rh

Alexandria ALEX

Alex-ID: agm005135048 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb5In2Ru2Rh
Alex-ID
agm005135048
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
479.20
ų
Cell a
3.5083
Å
Cell b
11.6872
Å
Cell c
11.6872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5In2Ru2Rh
Tb
10.00 · 50.0%
In
4.00 · 20.0%
Ru
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.4082
eV/atom
Corrected total energy
-117.3726
eV
Raw total energy
-117.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Tb3InRu2 Tb3RuRh2 Tb5(In2Rh)2 Tb2Ru

Computed at

2022-07-15 03:15:56.027096

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: agm005135048).

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 agm005135048
data_agm005135048
_cell_length_a     3.50828
_cell_length_b     11.68722
_cell_length_c     11.68722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.19964
_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 0.50000 0.19642 0.06364 1.00000
  Tb2 Tb 0.50000 0.80358 0.93636 1.00000
  Tb3 Tb 0.50000 0.06364 0.80358 1.00000
  Tb4 Tb 0.50000 0.69642 0.43636 1.00000
  Tb5 Tb 0.50000 0.93636 0.19642 1.00000
  Tb6 Tb 0.50000 0.30358 0.56364 1.00000
  Tb7 Tb 0.50000 0.56364 0.69642 1.00000
  Tb8 Tb 0.50000 0.43636 0.30358 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68213 0.18213 1.00000
  In2 In 0.00000 0.31787 0.81787 1.00000
  In3 In 0.00000 0.18213 0.31787 1.00000
  In4 In 0.00000 0.81787 0.68213 1.00000
  Ru1 Ru 0.00000 0.13698 0.63698 1.00000
  Ru2 Ru 0.00000 0.86302 0.36302 1.00000
  Ru3 Ru 0.00000 0.63698 0.86302 1.00000
  Ru4 Ru 0.00000 0.36302 0.13698 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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