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AcSiO4

Alexandria ALEX

Alex-ID: agm005754298 · Space group: I4_1/a (#88)

Basic Information

Formula
AcSiO4
Alex-ID
agm005754298
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
168.43
ų
Cell a
5.2099
Å
Cell b
5.2061
Å
Cell c
7.2201
Å
α angle
111.14
°
β angle
111.16
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiO4
Ac
2.00 · 16.7%
Si
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-3.2530
eV/atom
Corrected total energy
-97.7651
eV
Raw total energy
-92.1468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0705
eV
DOS at Fermi level
6.1040
Total magnetisation
2.0517
μB

Additional Information

Prototype ID

ABC4_1979_spg88

Decomposition

Ac2(SiO3)3 AcO3

Computed at

2023-07-30 23:21:51.853213

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: agm005754298).

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 agm005754298
data_agm005754298
_cell_length_a     5.20992
_cell_length_b     5.20606
_cell_length_c     7.22009
_cell_angle_alpha  111.14301
_cell_angle_beta   111.15945
_cell_angle_gamma  89.97279
_cell_volume       168.42958
_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 0.37501 0.12501 0.75003 1.00000
  Ac2 Ac 0.62499 0.87499 0.24997 1.00000
  Si1 Si 0.12504 0.37504 0.25007 1.00000
  Si2 Si 0.87496 0.62496 0.74993 1.00000
  O1 O 0.19206 0.80113 0.89224 1.00000
  O2 O 0.70017 0.59111 0.89224 1.00000
  O3 O 0.09105 0.69231 0.39243 1.00000
  O4 O 0.90895 0.30769 0.60757 1.00000
  O5 O 0.69862 0.79988 0.60757 1.00000
  O6 O 0.29983 0.40889 0.10776 1.00000
  O7 O 0.30138 0.20012 0.39243 1.00000
  O8 O 0.80794 0.19887 0.10776 1.00000
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