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Ga4Si2Ge

Alexandria ALEX

Alex-ID: agm096076733 · Space group: P1 (#1)

Basic Information

Formula
Ga4Si2Ge
Alex-ID
agm096076733
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.21
ų
Cell a
4.3067
Å
Cell b
4.3744
Å
Cell c
7.2837
Å
α angle
89.92
°
β angle
90.77
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Si2Ge
Ga
4.00 · 57.1%
Si
2.00 · 28.6%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.1316
eV/atom
Corrected total energy
-26.6592
eV
Raw total energy
-26.6592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3575
eV
DOS at Fermi level
0.5991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6209_spg6

Decomposition

Ga Si Ge

Computed at

2025-04-11 12:49:46

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: agm096076733).

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 agm096076733
data_agm096076733
_cell_length_a     4.30673
_cell_length_b     4.37436
_cell_length_c     7.28365
_cell_angle_alpha  89.92142
_cell_angle_beta   90.76724
_cell_angle_gamma  89.98573
_cell_volume       137.20586
_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
  Ga1 Ga 0.49936 0.59488 0.81656 1.00000
  Ga2 Ga 0.16868 0.64878 0.46344 1.00000
  Ga3 Ga 0.86566 0.26115 0.64397 1.00000
  Ga4 Ga 0.36409 0.31932 0.15240 1.00000
  Si1 Si 0.13880 0.00266 0.89856 1.00000
  Si2 Si 0.60383 0.98553 0.39042 1.00000
  Ge1 Ge 0.85958 0.68768 0.13465 1.00000
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