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Tb6OsRu2

Alexandria ALEX

Alex-ID: agm005642655 · Space group: Fmmm (#69)

Basic Information

Formula
Tb6OsRu2
Alex-ID
agm005642655
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
230.04
ų
Cell a
4.8243
Å
Cell b
7.0190
Å
Cell c
7.6258
Å
α angle
83.76
°
β angle
71.56
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6OsRu2
Tb
6.00 · 66.7%
Os
1.00 · 11.1%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-60.0880
eV
Raw total energy
-60.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
4.2280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Tb5Os2 Tb5Ru2 TbOs2

Computed at

2023-07-09 07:42:50.343511

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: agm005642655).

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 agm005642655
data_agm005642655
_cell_length_a     4.82431
_cell_length_b     7.01897
_cell_length_c     7.62584
_cell_angle_alpha  83.75958
_cell_angle_beta   71.55988
_cell_angle_gamma  69.89987
_cell_volume       230.04497
_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 0.95952 0.24836 0.83259 1.00000
  Tb2 Tb 0.29213 0.24835 0.16740 1.00000
  Tb3 Tb 0.70787 0.75165 0.83260 1.00000
  Tb4 Tb 0.37409 0.75181 0.50000 1.00000
  Tb5 Tb 0.62591 0.24819 0.50000 1.00000
  Tb6 Tb 0.04048 0.75164 0.16741 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.33247 0.50000 0.83505 1.00000
  Ru2 Ru 0.66753 0.50000 0.16495 1.00000
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