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ThGeTe

Alexandria ALEX

Alex-ID: agm003201745 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThGeTe
Alex-ID
agm003201745
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.40
ų
Cell a
9.6601
Å
Cell b
9.6601
Å
Cell c
9.6601
Å
α angle
154.70
°
β angle
154.70
°
γ angle
36.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGeTe
Th
2.00 · 33.3%
Ge
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9983
eV/atom
Corrected total energy
-36.3528
eV
Raw total energy
-36.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1451
eV
DOS at Fermi level
1.0730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ThGeTe

Computed at

2021-12-03 01:24:32.245480

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: agm003201745).

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 agm003201745
data_agm003201745
_cell_length_a     9.66012
_cell_length_b     9.66012
_cell_length_c     9.66012
_cell_angle_alpha  154.70216
_cell_angle_beta   154.70216
_cell_angle_gamma  36.07982
_cell_volume       164.40322
_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 0.87695 0.87695 0.00000 1.00000
  Th2 Th 0.12305 0.12305 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.68893 0.68893 0.00000 1.00000
  Te2 Te 0.31107 0.31107 0.00000 1.00000
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