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Th6SiGe5

Alexandria ALEX

Alex-ID: agm006136995 · Space group: C2/m (#12)

Basic Information

Formula
Th6SiGe5
Alex-ID
agm006136995
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.18
ų
Cell a
7.4397
Å
Cell b
7.4413
Å
Cell c
7.4378
Å
α angle
59.98
°
β angle
80.41
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6SiGe5
Si
1.00 · 8.3%
Ge
5.00 · 41.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-82.0214
eV
Raw total energy
-82.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.3514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Th2SiGe ThGe

Computed at

2023-09-07 21:48:10.920745

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: agm006136995).

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 agm006136995
data_agm006136995
_cell_length_a     7.43972
_cell_length_b     7.44126
_cell_length_c     7.43779
_cell_angle_alpha  59.98455
_cell_angle_beta   80.40769
_cell_angle_gamma  70.54191
_cell_volume       336.17737
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.16719 0.66561 1.00000
  Ge2 Ge 0.00000 0.33339 0.33322 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 1.00000 0.66661 0.66678 1.00000
  Ge5 Ge 0.50000 0.83281 0.33439 1.00000
  Th1 Th 0.75108 0.08294 0.33156 1.00000
  Th2 Th 0.24892 0.58551 0.33156 1.00000
  Th3 Th 0.24920 0.24843 1.00000 1.00000
  Th4 Th 0.75080 0.75157 0.00000 1.00000
  Th5 Th 0.75108 0.41449 0.66844 1.00000
  Th6 Th 0.24892 0.91706 0.66844 1.00000
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