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AcFe2SiO6

Alexandria ALEX

Alex-ID: agm004948014 · Space group: P1 (#1)

Basic Information

Formula
AcFe2SiO6
Alex-ID
agm004948014
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.18
ų
Cell a
5.2425
Å
Cell b
5.3485
Å
Cell c
5.7582
Å
α angle
62.91
°
β angle
62.17
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFe2SiO6
Ac
1.00 · 10.0%
Fe
2.00 · 20.0%
Si
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
-2.5196
eV/atom
Corrected total energy
-81.4023
eV
Raw total energy
-71.7225
eV

Electronic Structure

Indirect band gap
0.6422
eV
Direct band gap
0.7085
eV
DOS at Fermi level
-0.0895
Total magnetisation
6.9917
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

AcFeO3 Fe2SiO4 Fe2O3 Ac2(SiO3)3

Computed at

2022-07-31 06:44:55.227437

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: agm004948014).

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 agm004948014
data_agm004948014
_cell_length_a     5.24252
_cell_length_b     5.34855
_cell_length_c     5.75820
_cell_angle_alpha  62.90920
_cell_angle_beta   62.16581
_cell_angle_gamma  58.81576
_cell_volume       117.17661
_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 0.78051 0.80236 0.63278 1.00000
  Fe1 Fe 0.53693 0.52693 0.41292 1.00000
  Fe2 Fe 0.99752 0.01781 0.98604 1.00000
  Si1 Si 0.32052 0.32867 0.02205 1.00000
  O1 O 0.56698 0.24283 0.21631 1.00000
  O2 O 0.25938 0.96041 0.19637 1.00000
  O3 O 0.95978 0.54885 0.21763 1.00000
  O4 O 0.31966 0.70979 0.78529 1.00000
  O5 O 0.71525 0.18956 0.78299 1.00000
  O6 O 0.20507 0.33438 0.76283 1.00000
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