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Ac8SiGe4

Alexandria ALEX

Alex-ID: agm097516089 · Space group: Pm (#6)

Basic Information

Formula
Ac8SiGe4
Alex-ID
agm097516089
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
444.58
ų
Cell a
4.4359
Å
Cell b
9.7811
Å
Cell c
11.0399
Å
α angle
68.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SiGe4
Ac
8.00 · 61.5%
Si
1.00 · 7.7%
Ge
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.4684
eV/atom
Corrected total energy
-62.8490
eV
Raw total energy
-62.8490
eV

Electronic Structure

Indirect band gap
0.0060
eV
Direct band gap
0.0547
eV
DOS at Fermi level
13.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

Ac3Si2 Ac4Ge3 Ac

Computed at

2025-06-18 23:01:24

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: agm097516089).

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 agm097516089
data_agm097516089
_cell_length_a     4.43588
_cell_length_b     9.78108
_cell_length_c     11.03991
_cell_angle_alpha  68.14921
_cell_angle_beta   89.99719
_cell_angle_gamma  90.00274
_cell_volume       444.58400
_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 0.11536 0.32790 0.14660 1.00000
  Ac2 Ac 0.11524 0.69742 0.22926 1.00000
  Ac3 Ac 0.61560 0.72491 0.56710 1.00000
  Ac4 Ac 0.11535 0.97525 0.74992 1.00000
  Ac5 Ac 0.61528 0.00656 0.24990 1.00000
  Ac6 Ac 0.61538 0.29377 0.46521 1.00000
  Ac7 Ac 0.61545 0.28918 0.82710 1.00000
  Ac8 Ac 0.61535 0.63430 0.94745 1.00000
  Si1 Si 0.61535 0.92829 0.99392 1.00000
  Ge1 Ge 0.11537 0.05758 0.01868 1.00000
  Ge2 Ge 0.11549 0.55419 0.78280 1.00000
  Ge3 Ge 0.11553 0.46033 0.58029 1.00000
  Ge4 Ge 0.11525 0.05034 0.44177 1.00000
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