Navigation

HEAS Data Platform · Materials Science Database

Th6ScBi8

Alexandria ALEX

Alex-ID: agm005998960 · Space group: R-3 (#148)

Basic Information

Formula
Th6ScBi8
Alex-ID
agm005998960
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
508.45
ų
Cell a
8.4810
Å
Cell b
8.4810
Å
Cell c
8.4810
Å
α angle
68.47
°
β angle
68.47
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6ScBi8
Th
6.00 · 40.0%
Sc
1.00 · 6.7%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.5154
eV/atom
Corrected total energy
-89.6438
eV
Raw total energy
-89.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7837
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Th2Bi Th3Bi4 Sc5Bi3

Computed at

2023-09-07 16:18:27.525344

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: agm005998960).

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 agm005998960
data_agm005998960
_cell_length_a     8.48100
_cell_length_b     8.48100
_cell_length_c     8.48100
_cell_angle_alpha  68.46689
_cell_angle_beta   68.46689
_cell_angle_gamma  68.46689
_cell_volume       508.45462
_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
  Th1 Th 0.08127 0.46258 0.69034 1.00000
  Th2 Th 0.30966 0.91873 0.53742 1.00000
  Th3 Th 0.53742 0.30966 0.91873 1.00000
  Th4 Th 0.46258 0.69034 0.08127 1.00000
  Th5 Th 0.69034 0.08127 0.46258 1.00000
  Th6 Th 0.91873 0.53742 0.30966 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.17613 0.64708 0.90902 1.00000
  Bi2 Bi 0.09098 0.82387 0.35292 1.00000
  Bi3 Bi 0.35292 0.09098 0.82387 1.00000
  Bi4 Bi 0.67139 0.67139 0.67139 1.00000
  Bi5 Bi 0.32861 0.32861 0.32861 1.00000
  Bi6 Bi 0.64708 0.90902 0.17613 1.00000
  Bi7 Bi 0.90902 0.17613 0.64708 1.00000
  Bi8 Bi 0.82387 0.35292 0.09098 1.00000
Get direct link