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GeSbTeAu

Alexandria ALEX

Alex-ID: agm005192010 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
GeSbTeAu
Alex-ID
agm005192010
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.93
ų
Cell a
4.7542
Å
Cell b
4.7542
Å
Cell c
12.2620
Å
α angle
78.82
°
β angle
78.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSbTeAu
Ge
2.00 · 25.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-29.6436
eV
Raw total energy
-29.6436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1003
eV
DOS at Fermi level
2.7205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Sb2Au GeTeAu GeTe

Computed at

2022-07-10 12:20:25.390138

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: agm005192010).

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 agm005192010
data_agm005192010
_cell_length_a     4.75424
_cell_length_b     4.75424
_cell_length_c     12.26199
_cell_angle_alpha  78.82182
_cell_angle_beta   78.82182
_cell_angle_gamma  60.00000
_cell_volume       233.93227
_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 0.59149 0.59149 0.22553 1.00000
  Ge2 Ge 0.40851 0.40851 0.77447 1.00000
  Sb1 Sb 0.79191 0.79191 0.62426 1.00000
  Sb2 Sb 0.20809 0.20809 0.37574 1.00000
  Te1 Te 0.70921 0.70921 0.87237 1.00000
  Te2 Te 0.29079 0.29079 0.12763 1.00000
  Au1 Au 0.12072 0.12072 0.63783 1.00000
  Au2 Au 0.87928 0.87928 0.36217 1.00000
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