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GeTeH

Alexandria ALEX

Alex-ID: agm005607989 · Space group: P2_1/c (#14)

Basic Information

Formula
GeTeH
Alex-ID
agm005607989
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
324.79
ų
Cell a
4.2537
Å
Cell b
8.5238
Å
Cell c
9.1097
Å
α angle
79.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTeH
Ge
4.00 · 33.3%
Te
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-44.8395
eV
Raw total energy
-44.8395
eV

Electronic Structure

Indirect band gap
0.6131
eV
Direct band gap
0.7594
eV
DOS at Fermi level
-0.0570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9159_spg14

Decomposition

TeH2 GeTe GeH8

Computed at

2023-06-17 15:50:13.787541

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: agm005607989).

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 agm005607989
data_agm005607989
_cell_length_a     4.25372
_cell_length_b     8.52385
_cell_length_c     9.10967
_cell_angle_alpha  79.52211
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99997
_cell_volume       324.79102
_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
  Ge1 Ge 0.75006 0.40185 0.36819 1.00000
  Ge2 Ge 0.25006 0.09815 0.63181 1.00000
  Ge3 Ge 0.24994 0.59815 0.63181 1.00000
  Ge4 Ge 0.74994 0.90185 0.36819 1.00000
  Te1 Te 0.75006 0.34099 0.67230 1.00000
  Te2 Te 0.25006 0.15901 0.32770 1.00000
  Te3 Te 0.24994 0.65901 0.32770 1.00000
  Te4 Te 0.74994 0.84099 0.67230 1.00000
  H1 H 0.53933 0.98272 0.96941 1.00000
  H2 H 0.03933 0.51728 0.03059 1.00000
  H3 H 0.46067 0.01728 0.03059 1.00000
  H4 H 0.96067 0.48272 0.96941 1.00000
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