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Th6Tc2Bi

Alexandria ALEX

Alex-ID: agm005707295 · Space group: C2/m (#12)

Basic Information

Formula
Th6Tc2Bi
Alex-ID
agm005707295
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.67
ų
Cell a
4.9661
Å
Cell b
6.1031
Å
Cell c
9.4432
Å
α angle
94.04
°
β angle
90.00
°
γ angle
114.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tc2Bi
Th
6.00 · 66.7%
Tc
2.00 · 22.2%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-70.6151
eV
Raw total energy
-70.6151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_951_spg12

Decomposition

Th6TcBi2 Th7Tc3 Th5TcBi3

Computed at

2023-07-09 19:11:28.409357

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: agm005707295).

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 agm005707295
data_agm005707295
_cell_length_a     4.96612
_cell_length_b     6.10311
_cell_length_c     9.44317
_cell_angle_alpha  94.03772
_cell_angle_beta   90.00000
_cell_angle_gamma  114.00723
_cell_volume       260.67388
_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 0.08482 0.16964 0.85949 1.00000
  Th2 Th 0.60282 0.20565 0.16126 1.00000
  Th3 Th 0.39718 0.79435 0.83874 1.00000
  Th4 Th 0.70465 0.40929 0.61770 1.00000
  Th5 Th 0.29535 0.59071 0.38230 1.00000
  Th6 Th 0.91518 0.83036 0.14051 1.00000
  Tc1 Tc 0.74004 0.48008 0.88928 1.00000
  Tc2 Tc 0.25996 0.51992 0.11072 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
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