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GeSbAu

Alexandria ALEX

Alex-ID: agm005640887 · Space group: P3_212 (#153)

Basic Information

Formula
GeSbAu
Alex-ID
agm005640887
Elements
3
Sites
9
Space group
P3_212 (#153)
Crystal system
trigonal
Volume
211.38
ų
Cell a
7.0909
Å
Cell b
7.0909
Å
Cell c
4.8544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSbAu
Ge
3.00 · 33.3%
Sb
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0974
eV/atom
Corrected total energy
-35.1747
eV
Raw total energy
-35.1747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10523_spg153

Decomposition

SbAu Ge

Computed at

2023-06-17 12:17:13.107565

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: agm005640887).

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 agm005640887
data_agm005640887
_cell_length_a     7.09091
_cell_length_b     7.09091
_cell_length_c     4.85437
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00001
_cell_volume       211.38184
_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 0.71662 0.85831 0.50000 1.00000
  Ge2 Ge 0.14169 0.85831 0.16667 1.00000
  Ge3 Ge 0.14169 0.28338 0.83333 1.00000
  Sb1 Sb 0.41224 0.20612 0.50000 1.00000
  Sb2 Sb 0.79388 0.20612 0.16667 1.00000
  Sb3 Sb 0.79388 0.58776 0.83333 1.00000
  Au1 Au 0.11161 0.55581 0.50000 1.00000
  Au2 Au 0.44419 0.55581 0.16667 1.00000
  Au3 Au 0.44419 0.88839 0.83333 1.00000
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