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Th5GeSe5

Alexandria ALEX

Alex-ID: agm003672476 · Space group: C2/m (#12)

Basic Information

Formula
Th5GeSe5
Alex-ID
agm003672476
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.34
ų
Cell a
5.9444
Å
Cell b
7.2698
Å
Cell c
8.3940
Å
α angle
106.63
°
β angle
90.00
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5GeSe5
Th
5.00 · 45.5%
Ge
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.4848
eV/atom
Corrected total energy
-75.5153
eV
Raw total energy
-75.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.6248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

Th2Se3 Th3GeSe2

Computed at

2022-04-09 12:39:47.145828

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: agm003672476).

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 agm003672476
data_agm003672476
_cell_length_a     5.94441
_cell_length_b     7.26981
_cell_length_c     8.39397
_cell_angle_alpha  106.62915
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13212
_cell_volume       314.34403
_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 0.83318 0.66637 0.16306 1.00000
  Th2 Th 0.83683 0.67366 0.67075 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.16317 0.32634 0.32925 1.00000
  Th5 Th 0.16682 0.33363 0.83694 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66179 0.32358 0.34087 1.00000
  Se2 Se 0.66003 0.32006 0.81897 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.33997 0.67994 0.18103 1.00000
  Se5 Se 0.33821 0.67642 0.65913 1.00000
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