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Th6GeBi2Sb3

Alexandria ALEX

Alex-ID: agm034579484 · Space group: C2/m (#12)

Basic Information

Formula
Th6GeBi2Sb3
Alex-ID
agm034579484
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.25
ų
Cell a
10.0789
Å
Cell b
10.0789
Å
Cell c
9.0377
Å
α angle
77.42
°
β angle
102.58
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6GeBi2Sb3
Th
6.00 · 50.0%
Ge
1.00 · 8.3%
Bi
2.00 · 16.7%
Sb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-78.6545
eV
Raw total energy
-78.6545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_329_spg12

Decomposition

Th5GeSb4 Th3GeSb2 Th5GeSb3 Th3Bi4

Computed at

2025-03-01 04:00:24

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: agm034579484).

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 agm034579484
data_agm034579484
_cell_length_a     10.07894
_cell_length_b     10.07894
_cell_length_c     9.03773
_cell_angle_alpha  77.42163
_cell_angle_beta   102.57837
_cell_angle_gamma  154.28785
_cell_volume       388.25225
_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 0.34440 0.65560 0.42675 1.00000
  Th2 Th 0.66235 0.33765 0.09210 1.00000
  Th3 Th 0.65560 0.34440 0.57325 1.00000
  Th4 Th 0.99599 0.00401 0.72759 1.00000
  Th5 Th 0.00401 0.99599 0.27241 1.00000
  Th6 Th 0.33765 0.66235 0.90790 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.83276 0.16724 0.16278 1.00000
  Bi2 Bi 0.16724 0.83276 0.83722 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.82683 0.17317 0.66092 1.00000
  Sb3 Sb 0.17317 0.82683 0.33908 1.00000
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