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AcSiO6

Alexandria ALEX

Alex-ID: agm003775868 · Space group: Fm-3m (#225)

Basic Information

Formula
AcSiO6
Alex-ID
agm003775868
Elements
3
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
153.68
ų
Cell a
6.0124
Å
Cell b
6.0124
Å
Cell c
6.0124
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiO6
Ac
1.00 · 12.5%
Si
1.00 · 12.5%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6022
eV/atom
Formation energy
-1.9475
eV/atom
Corrected total energy
-54.8606
eV
Raw total energy
-50.6469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5723
Total magnetisation
5.0003
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

Si6O13 AcO3 O2

Computed at

2022-04-20 05:23:21.924316

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: agm003775868).

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 agm003775868
data_agm003775868
_cell_length_a     6.01240
_cell_length_b     6.01240
_cell_length_c     6.01240
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       153.68401
_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 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79482 0.79482 0.20518 1.00000
  O2 O 0.79482 0.20518 0.20518 1.00000
  O3 O 0.20518 0.79482 0.79482 1.00000
  O4 O 0.20518 0.20518 0.79482 1.00000
  O5 O 0.20518 0.79482 0.20518 1.00000
  O6 O 0.79482 0.20518 0.79482 1.00000
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