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TbScOs

Alexandria ALEX

Alex-ID: agm005644564 · Space group: P-62m (#189)

Basic Information

Formula
TbScOs
Alex-ID
agm005644564
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
389.93
ų
Cell a
7.3325
Å
Cell b
8.4427
Å
Cell c
8.4427
Å
α angle
59.49
°
β angle
64.26
°
γ angle
64.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScOs
Tb
6.00 · 33.3%
Sc
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3386
eV/atom
Corrected total energy
-139.2561
eV
Raw total energy
-139.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

TbScOs

Computed at

2023-06-18 10:04:41.851370

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: agm005644564).

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 agm005644564
data_agm005644564
_cell_length_a     7.33249
_cell_length_b     8.44271
_cell_length_c     8.44271
_cell_angle_alpha  59.49237
_cell_angle_beta   64.26242
_cell_angle_gamma  64.26243
_cell_volume       389.93047
_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 0.16757 0.04280 0.54280 1.00000
  Tb2 Tb 0.75317 0.95720 0.45720 1.00000
  Tb3 Tb 0.33892 0.75000 0.25000 1.00000
  Tb4 Tb 0.33892 0.25000 0.75000 1.00000
  Tb5 Tb 0.75324 0.45718 0.95718 1.00000
  Tb6 Tb 0.16760 0.54282 0.04282 1.00000
  Sc1 Sc 0.00397 0.00000 0.00000 1.00000
  Sc2 Sc 0.00397 0.50000 0.50000 1.00000
  Sc3 Sc 0.75331 0.37474 0.37467 1.00000
  Sc4 Sc 0.50272 0.62526 0.62533 1.00000
  Sc5 Sc 0.50272 0.12533 0.12526 1.00000
  Sc6 Sc 0.75331 0.87467 0.87474 1.00000
  Os1 Os 0.75342 0.24999 0.74999 1.00000
  Os2 Os 0.75340 0.75001 0.25001 1.00000
  Os3 Os 0.08664 0.16672 0.16669 1.00000
  Os4 Os 0.42005 0.83328 0.83331 1.00000
  Os5 Os 0.42005 0.33331 0.33328 1.00000
  Os6 Os 0.08664 0.66669 0.66672 1.00000
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