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Th3Ge2Te

Alexandria ALEX

Alex-ID: agm017019825 · Space group: C2/m (#12)

Basic Information

Formula
Th3Ge2Te
Alex-ID
agm017019825
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.73
ų
Cell a
7.5384
Å
Cell b
7.5384
Å
Cell c
7.6044
Å
α angle
80.47
°
β angle
99.53
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ge2Te
Th
6.00 · 50.0%
Ge
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.9362
eV/atom
Corrected total energy
-80.5215
eV
Raw total energy
-80.5215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Th6Ge5Te Th2GeTe

Computed at

2024-12-10 19:53:10

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: agm017019825).

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 agm017019825
data_agm017019825
_cell_length_a     7.53841
_cell_length_b     7.53841
_cell_length_c     7.60442
_cell_angle_alpha  80.47105
_cell_angle_beta   99.52895
_cell_angle_gamma  60.13973
_cell_volume       353.72531
_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 0.77448 0.22552 0.77274 1.00000
  Th2 Th 0.22552 0.77448 0.22726 1.00000
  Th3 Th 0.08895 0.59327 0.76831 1.00000
  Th4 Th 0.40673 0.91105 0.76831 1.00000
  Th5 Th 0.59327 0.08895 0.23169 1.00000
  Th6 Th 0.91105 0.40673 0.23169 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.82700 0.82700 0.00000 1.00000
  Ge4 Ge 0.17300 0.17300 0.00000 1.00000
  Te1 Te 0.66516 0.66516 0.50000 1.00000
  Te2 Te 0.33484 0.33484 0.50000 1.00000
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