Navigation

HEAS Data Platform · Materials Science Database

Tb6Si2Os

Alexandria ALEX

Alex-ID: agm005696197 · Space group: Immm (#71)

Basic Information

Formula
Tb6Si2Os
Alex-ID
agm005696197
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
448.73
ų
Cell a
8.3554
Å
Cell b
8.3554
Å
Cell c
8.3554
Å
α angle
107.77
°
β angle
110.61
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Si2Os
Tb
12.00 · 66.7%
Si
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-107.6934
eV
Raw total energy
-107.6934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
11.7334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tb3Os Tb5Si3 Tb5Os2

Computed at

2023-07-09 13:43:55.395875

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: agm005696197).

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 agm005696197
data_agm005696197
_cell_length_a     8.35543
_cell_length_b     8.35543
_cell_length_c     8.35543
_cell_angle_alpha  107.76748
_cell_angle_beta   110.60732
_cell_angle_gamma  110.05268
_cell_volume       448.73241
_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 0.42994 0.25662 0.17331 1.00000
  Tb2 Tb 0.57006 0.74338 0.82669 1.00000
  Tb3 Tb 0.91669 0.74338 0.17331 1.00000
  Tb4 Tb 0.08331 0.25662 0.82669 1.00000
  Tb5 Tb 0.18764 0.73684 0.92448 1.00000
  Tb6 Tb 0.81236 0.26316 0.07552 1.00000
  Tb7 Tb 0.81236 0.73684 0.54919 1.00000
  Tb8 Tb 0.18764 0.26316 0.45081 1.00000
  Tb9 Tb 0.29200 0.96247 0.67047 1.00000
  Tb10 Tb 0.70800 0.03753 0.32953 1.00000
  Tb11 Tb 0.70800 0.37847 0.67047 1.00000
  Tb12 Tb 0.29200 0.62153 0.32953 1.00000
  Si1 Si 0.50000 0.38071 0.88071 1.00000
  Si2 Si 0.50000 0.61929 0.11929 1.00000
  Si3 Si 0.35448 1.00000 0.35448 1.00000
  Si4 Si 0.64552 0.00000 0.64552 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
Get direct link