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Tb6InRu2

Alexandria ALEX

Alex-ID: agm005696958 · Space group: Immm (#71)

Basic Information

Formula
Tb6InRu2
Alex-ID
agm005696958
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
472.83
ų
Cell a
8.5216
Å
Cell b
8.5216
Å
Cell c
8.5216
Å
α angle
103.77
°
β angle
111.80
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6InRu2
Tb
12.00 · 66.7%
In
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-104.7430
eV
Raw total energy
-104.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.8152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tb7Ru3 Tb4InRu Tb5InRu2

Computed at

2023-07-09 07:36:11.681176

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: agm005696958).

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 agm005696958
data_agm005696958
_cell_length_a     8.52165
_cell_length_b     8.52165
_cell_length_c     8.52165
_cell_angle_alpha  103.77096
_cell_angle_beta   111.80395
_cell_angle_gamma  112.98730
_cell_volume       472.82996
_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 0.52933 0.71269 0.81664 1.00000
  Tb2 Tb 0.47067 0.28731 0.18336 1.00000
  Tb3 Tb 0.10395 0.28731 0.81664 1.00000
  Tb4 Tb 0.89605 0.71269 0.18336 1.00000
  Tb5 Tb 0.79542 0.76045 0.55587 1.00000
  Tb6 Tb 0.20458 0.23955 0.44413 1.00000
  Tb7 Tb 0.20458 0.76045 0.96503 1.00000
  Tb8 Tb 0.79542 0.23955 0.03497 1.00000
  Tb9 Tb 0.68788 0.35830 0.67041 1.00000
  Tb10 Tb 0.31212 0.64170 0.32959 1.00000
  Tb11 Tb 0.31212 0.98253 0.67041 1.00000
  Tb12 Tb 0.68788 0.01747 0.32959 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37276 0.87276 1.00000
  Ru2 Ru 0.50000 0.62724 0.12724 1.00000
  Ru3 Ru 0.67563 0.00000 0.67563 1.00000
  Ru4 Ru 0.32437 1.00000 0.32437 1.00000
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