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Sc12TcBi6

Alexandria ALEX

Alex-ID: agm003692166 · Space group: R-3 (#148)

Basic Information

Formula
Sc12TcBi6
Alex-ID
agm003692166
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
514.52
ų
Cell a
8.1557
Å
Cell b
8.1557
Å
Cell c
8.1557
Å
α angle
99.98
°
β angle
99.98
°
γ angle
99.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc12TcBi6
Sc
12.00 · 63.2%
Tc
1.00 · 5.3%
Bi
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-115.8448
eV
Raw total energy
-115.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3411
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Sc5Bi3 Sc6TcBi2 ScTc2

Computed at

2022-04-13 05:48:53.562411

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: agm003692166).

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 agm003692166
data_agm003692166
_cell_length_a     8.15572
_cell_length_b     8.15572
_cell_length_c     8.15572
_cell_angle_alpha  99.97734
_cell_angle_beta   99.97734
_cell_angle_gamma  99.97734
_cell_volume       514.51543
_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
  Sc1 Sc 0.79005 0.58968 0.46696 1.00000
  Sc2 Sc 0.46696 0.79005 0.58968 1.00000
  Sc3 Sc 0.58968 0.46696 0.79005 1.00000
  Sc4 Sc 0.20995 0.41032 0.53304 1.00000
  Sc5 Sc 0.53304 0.20995 0.41032 1.00000
  Sc6 Sc 0.41032 0.53304 0.20995 1.00000
  Sc7 Sc 0.05660 0.00297 0.31111 1.00000
  Sc8 Sc 0.99703 0.68889 0.94340 1.00000
  Sc9 Sc 0.68889 0.94340 0.99703 1.00000
  Sc10 Sc 0.94340 0.99703 0.68889 1.00000
  Sc11 Sc 0.00297 0.31111 0.05660 1.00000
  Sc12 Sc 0.31111 0.05660 0.00297 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.67722 0.88680 0.34553 1.00000
  Bi2 Bi 0.65447 0.32278 0.11320 1.00000
  Bi3 Bi 0.11320 0.65447 0.32278 1.00000
  Bi4 Bi 0.32278 0.11320 0.65447 1.00000
  Bi5 Bi 0.34553 0.67722 0.88680 1.00000
  Bi6 Bi 0.88680 0.34553 0.67722 1.00000
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