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Ge2Bi3Au4

Alexandria ALEX

Alex-ID: agm005646607 · Space group: P-1 (#2)

Basic Information

Formula
Ge2Bi3Au4
Alex-ID
agm005646607
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.85
ų
Cell a
4.1330
Å
Cell b
6.5788
Å
Cell c
8.8134
Å
α angle
110.92
°
β angle
90.36
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Bi3Au4
Ge
2.00 · 22.2%
Bi
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-34.0175
eV
Raw total energy
-34.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_373_spg12

Decomposition

BiAu2 BiAu Ge

Computed at

2023-06-27 01:49:24.880449

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: agm005646607).

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 agm005646607
data_agm005646607
_cell_length_a     4.13300
_cell_length_b     6.57877
_cell_length_c     8.81339
_cell_angle_alpha  110.92405
_cell_angle_beta   90.36136
_cell_angle_gamma  108.12740
_cell_volume       210.85476
_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 0.69594 0.40123 0.36777 1.00000
  Ge2 Ge 0.30406 0.59877 0.63223 1.00000
  Bi1 Bi 0.61666 0.22019 0.71745 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.38334 0.77981 0.28255 1.00000
  Au1 Au 0.69239 0.38456 0.06923 1.00000
  Au2 Au 0.30761 0.61544 0.93077 1.00000
  Au3 Au 0.92993 0.85106 0.60854 1.00000
  Au4 Au 0.07007 0.14894 0.39146 1.00000
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