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Tb2Sc6Os

Alexandria ALEX

Alex-ID: agm097842425 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2Sc6Os
Alex-ID
agm097842425
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.38
ų
Cell a
5.0620
Å
Cell b
5.0620
Å
Cell c
9.2248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc6Os
Tb
2.00 · 22.2%
Sc
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-58.6709
eV
Raw total energy
-58.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7888
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sc44Os7 Sc11Os4 Tb

Computed at

2025-04-07 05:53:05

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: agm097842425).

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 agm097842425
data_agm097842425
_cell_length_a     5.06202
_cell_length_b     5.06202
_cell_length_c     9.22477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.37579
_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 0.00000 0.00000 0.75042 1.00000
  Tb2 Tb 0.00000 0.00000 0.24958 1.00000
  Sc1 Sc 0.50000 0.50000 0.72306 1.00000
  Sc2 Sc 0.50000 0.50000 0.27694 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Sc5 Sc 0.50000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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