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Ge(BiAu)2

Alexandria ALEX

Alex-ID: agm002980992 · Space group: P4/mbm (#127)

Basic Information

Formula
Ge(BiAu)2
Alex-ID
agm002980992
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
253.86
ų
Cell a
8.3222
Å
Cell b
8.3222
Å
Cell c
3.6654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(BiAu)2
Ge
2.00 · 20.0%
Au
4.00 · 40.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2598
eV/atom
Formation energy
0.2097
eV/atom
Corrected total energy
-35.7710
eV
Raw total energy
-35.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BiAu Ge

Computed at

2017-11-12 06:03:22

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: agm002980992).

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 agm002980992
data_agm002980992
_cell_length_a     8.32223
_cell_length_b     8.32223
_cell_length_c     3.66538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.86227
_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
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.11955 0.61955 0.50000 1.00000
  Au2 Au 0.61955 0.88045 0.50000 1.00000
  Au3 Au 0.88045 0.38045 0.50000 1.00000
  Au4 Au 0.38045 0.11955 0.50000 1.00000
  Bi1 Bi 0.31489 0.81489 0.00000 1.00000
  Bi2 Bi 0.81489 0.68511 0.00000 1.00000
  Bi3 Bi 0.68511 0.18511 0.00000 1.00000
  Bi4 Bi 0.18511 0.31489 0.00000 1.00000
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