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Ge3Te8Au3

Alexandria ALEX

Alex-ID: agm009745014 · Space group: R-3m (#166)

Basic Information

Formula
Ge3Te8Au3
Alex-ID
agm009745014
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
415.18
ų
Cell a
8.4929
Å
Cell b
8.4929
Å
Cell c
8.4929
Å
α angle
58.19
°
β angle
58.19
°
γ angle
58.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3Te8Au3
Ge
3.00 · 21.4%
Te
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-48.4520
eV
Raw total energy
-48.4520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

Te2Au GeTe TeAu

Computed at

2024-03-25 22:56:26.343341

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: agm009745014).

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 agm009745014
data_agm009745014
_cell_length_a     8.49287
_cell_length_b     8.49287
_cell_length_c     8.49287
_cell_angle_alpha  58.18872
_cell_angle_beta   58.18872
_cell_angle_gamma  58.18872
_cell_volume       415.18131
_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 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.24510 0.24510 0.24510 1.00000
  Te2 Te 0.77256 0.24109 0.24109 1.00000
  Te3 Te 0.24109 0.24109 0.77256 1.00000
  Te4 Te 0.24109 0.77256 0.24109 1.00000
  Te5 Te 0.75490 0.75490 0.75490 1.00000
  Te6 Te 0.22744 0.75891 0.75891 1.00000
  Te7 Te 0.75891 0.75891 0.22744 1.00000
  Te8 Te 0.75891 0.22744 0.75891 1.00000
  Au1 Au 0.62588 0.62588 0.62588 1.00000
  Au2 Au 0.37412 0.37412 0.37412 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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