Navigation

HEAS Data Platform · Materials Science Database

Tb6IrRu2

Alexandria ALEX

Alex-ID: agm005696783 · Space group: Fmmm (#69)

Basic Information

Formula
Tb6IrRu2
Alex-ID
agm005696783
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
230.19
ų
Cell a
4.8146
Å
Cell b
7.0459
Å
Cell c
7.6110
Å
α angle
83.80
°
β angle
71.56
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6IrRu2
Tb
6.00 · 66.7%
Ir
1.00 · 11.1%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-58.7763
eV
Raw total energy
-58.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Tb7Ru3 Tb2Ru Tb5Ir3

Computed at

2023-07-09 07:40:02.235385

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: agm005696783).

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 agm005696783
data_agm005696783
_cell_length_a     4.81457
_cell_length_b     7.04590
_cell_length_c     7.61098
_cell_angle_alpha  83.79645
_cell_angle_beta   71.56121
_cell_angle_gamma  70.02208
_cell_volume       230.19329
_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 0.95938 0.24662 0.83461 1.00000
  Tb2 Tb 0.29400 0.24661 0.16539 1.00000
  Tb3 Tb 0.70600 0.75339 0.83461 1.00000
  Tb4 Tb 0.37331 0.75338 0.50000 1.00000
  Tb5 Tb 0.62669 0.24662 0.50000 1.00000
  Tb6 Tb 0.04062 0.75338 0.16539 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.33291 0.50000 0.83418 1.00000
  Ru2 Ru 0.66709 0.50000 0.16582 1.00000
Get direct link