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Th3SiGe2

Alexandria ALEX

Alex-ID: agm005641087 · Space group: C2/m (#12)

Basic Information

Formula
Th3SiGe2
Alex-ID
agm005641087
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.61
ų
Cell a
7.4287
Å
Cell b
7.4287
Å
Cell c
7.4253
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3SiGe2
Th
6.00 · 50.0%
Si
2.00 · 16.7%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.7221
eV/atom
Corrected total energy
-82.5154
eV
Raw total energy
-82.5154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Th2SiGe ThGe

Computed at

2023-08-24 23:59:00.851463

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: agm005641087).

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 agm005641087
data_agm005641087
_cell_length_a     7.42875
_cell_length_b     7.42874
_cell_length_c     7.42532
_cell_angle_alpha  99.60201
_cell_angle_beta   99.60211
_cell_angle_gamma  119.98457
_cell_volume       334.60731
_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 0.58589 0.91922 0.75219 1.00000
  Th2 Th 0.08078 0.41411 0.24781 1.00000
  Th3 Th 0.91547 0.58391 0.75187 1.00000
  Th4 Th 0.25058 0.24880 0.75187 1.00000
  Th5 Th 0.41609 0.08453 0.24813 1.00000
  Th6 Th 0.75120 0.74942 0.24813 1.00000
  Si1 Si 0.00007 0.99993 1.00000 1.00000
  Si2 Si 0.66660 0.33340 1.00000 1.00000
  Ge1 Ge 0.83333 0.16666 0.50000 1.00000
  Ge2 Ge 0.33333 0.66666 0.00000 1.00000
  Ge3 Ge 0.16726 0.83274 0.50000 1.00000
  Ge4 Ge 0.49941 0.50059 0.50000 1.00000
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