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Tb6InRu5

Alexandria ALEX

Alex-ID: agm006136374 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6InRu5
Alex-ID
agm006136374
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.01
ų
Cell a
4.8888
Å
Cell b
7.0045
Å
Cell c
7.7283
Å
α angle
90.00
°
β angle
108.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6InRu5
Ru
5.00 · 41.7%
Tb
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.3304
eV/atom
Corrected total energy
-80.9081
eV
Raw total energy
-80.9081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tb4Ru3 Tb3InRu2 TbRu2

Computed at

2023-09-04 18:03:14.332960

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: agm006136374).

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 agm006136374
data_agm006136374
_cell_length_a     4.88877
_cell_length_b     7.00452
_cell_length_c     7.72826
_cell_angle_alpha  89.99999
_cell_angle_beta   108.47307
_cell_angle_gamma  90.00001
_cell_volume       251.00629
_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
  Ru1 Ru 0.66673 0.50000 0.33358 1.00000
  Ru2 Ru 0.33831 1.00000 0.67582 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66169 0.00000 0.32418 1.00000
  Ru5 Ru 0.33327 0.50000 0.66642 1.00000
  Tb1 Tb 0.82676 0.74448 0.65349 1.00000
  Tb2 Tb 0.82676 0.25550 0.65349 1.00000
  Tb3 Tb 0.50000 0.26832 1.00000 1.00000
  Tb4 Tb 0.50000 0.73168 0.00000 1.00000
  Tb5 Tb 0.17324 0.74450 0.34651 1.00000
  Tb6 Tb 0.17324 0.25552 0.34651 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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