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Ac5SiGe6

Alexandria ALEX

Alex-ID: agm003674965 · Space group: C2/m (#12)

Basic Information

Formula
Ac5SiGe6
Alex-ID
agm003674965
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.73
ų
Cell a
5.7068
Å
Cell b
8.7757
Å
Cell c
8.8862
Å
α angle
60.41
°
β angle
78.79
°
γ angle
66.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5SiGe6
Ac
5.00 · 41.7%
Si
1.00 · 8.3%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2742
eV/atom
Formation energy
-0.4061
eV/atom
Corrected total energy
-58.5428
eV
Raw total energy
-58.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_58_spg12

Decomposition

Ac3(SiGe)2 Ac3Ge5 AcGe

Computed at

2022-04-10 03:20:41.854877

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: agm003674965).

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 agm003674965
data_agm003674965
_cell_length_a     5.70681
_cell_length_b     8.77568
_cell_length_c     8.88620
_cell_angle_alpha  60.41057
_cell_angle_beta   78.78846
_cell_angle_gamma  66.81128
_cell_volume       355.72870
_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
  Ac1 Ac 0.50000 0.12913 0.74175 1.00000
  Ac2 Ac 1.00000 0.31576 0.36848 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.68424 0.63152 1.00000
  Ac5 Ac 0.50000 0.87087 0.25825 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83753 0.07886 0.26931 1.00000
  Ge2 Ge 0.16247 0.65183 0.26931 1.00000
  Ge3 Ge 0.13189 0.27304 0.00000 1.00000
  Ge4 Ge 0.86811 0.72696 1.00000 1.00000
  Ge5 Ge 0.83753 0.34817 0.73069 1.00000
  Ge6 Ge 0.16247 0.92114 0.73069 1.00000
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