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Th3Si5Ge

Alexandria ALEX

Alex-ID: agm072503561 · Space group: P1 (#1)

Basic Information

Formula
Th3Si5Ge
Alex-ID
agm072503561
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.42
ų
Cell a
5.8330
Å
Cell b
6.0118
Å
Cell c
6.1187
Å
α angle
104.80
°
β angle
100.34
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si5Ge
Th
3.00 · 33.3%
Si
5.00 · 55.6%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-58.1129
eV
Raw total energy
-58.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
6.3566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1243_spg1

Decomposition

ThSi2 ThGe2

Computed at

2024-09-24 21:10:35.747130

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: agm072503561).

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 agm072503561
data_agm072503561
_cell_length_a     5.83295
_cell_length_b     6.01177
_cell_length_c     6.11874
_cell_angle_alpha  104.79720
_cell_angle_beta   100.34463
_cell_angle_gamma  104.91760
_cell_volume       193.42060
_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 0.00265 0.11098 0.55849 1.00000
  Th2 Th 0.51069 0.41598 0.26047 1.00000
  Th3 Th 0.49266 0.80524 0.85445 1.00000
  Si1 Si 0.91453 0.29004 0.03843 1.00000
  Si2 Si 0.09169 0.61094 0.39373 1.00000
  Si3 Si 0.90905 0.59985 0.71298 1.00000
  Si4 Si 0.55498 0.28966 0.74086 1.00000
  Si5 Si 0.44929 0.92979 0.37849 1.00000
  Ge1 Ge 0.07461 0.94783 0.06226 1.00000
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