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Ge(SbTe2)2

Alexandria ALEX

Alex-ID: agm005487203 · Space group: R-3m (#166)

Basic Information

Formula
Ge(SbTe2)2
Alex-ID
agm005487203
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.32
ų
Cell a
13.4525
Å
Cell b
13.4525
Å
Cell c
13.4525
Å
α angle
18.46
°
β angle
18.46
°
γ angle
18.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(SbTe2)2
Ge
1.00 · 14.3%
Sb
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-25.3734
eV
Raw total energy
-25.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Sb2Te3 GeTe

Computed at

2023-03-17 23:20:55.328339

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: agm005487203).

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 agm005487203
data_agm005487203
_cell_length_a     13.45252
_cell_length_b     13.45252
_cell_length_c     13.45252
_cell_angle_alpha  18.46448
_cell_angle_beta   18.46448
_cell_angle_gamma  18.46448
_cell_volume       213.31673
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.14006 0.14006 0.14006 1.00000
  Sb2 Sb 0.85994 0.85994 0.85994 1.00000
  Te1 Te 0.42966 0.42966 0.42966 1.00000
  Te2 Te 0.57034 0.57034 0.57034 1.00000
  Te3 Te 0.29170 0.29170 0.29170 1.00000
  Te4 Te 0.70830 0.70830 0.70830 1.00000
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