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RbAc2SiO5

Alexandria ALEX

Alex-ID: agm005144791 · Space group: P4/mbm (#127)

Basic Information

Formula
RbAc2SiO5
Alex-ID
agm005144791
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
299.70
ų
Cell a
5.6289
Å
Cell b
7.2969
Å
Cell c
7.2969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2SiO5
Rb
2.00 · 11.1%
Ac
4.00 · 22.2%
Si
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3607
eV/atom
Formation energy
-2.9222
eV/atom
Corrected total energy
-131.3963
eV
Raw total energy
-124.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
5.1156
Total magnetisation
1.9456
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

RbAcSiO4 AcSi2 Ac2O3 Rb

Computed at

2023-01-17 15:33:21.314482

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: agm005144791).

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 agm005144791
data_agm005144791
_cell_length_a     5.62886
_cell_length_b     7.29686
_cell_length_c     7.29686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.70407
_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
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.68446 0.18446 1.00000
  Ac2 Ac 0.50000 0.18446 0.31554 1.00000
  Ac3 Ac 0.50000 0.81554 0.68446 1.00000
  Ac4 Ac 0.50000 0.31554 0.81554 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.22619 0.11829 0.61829 1.00000
  O4 O 0.22619 0.88171 0.38171 1.00000
  O5 O 0.22619 0.38171 0.11829 1.00000
  O6 O 0.22619 0.61829 0.88171 1.00000
  O7 O 0.77381 0.11829 0.61829 1.00000
  O8 O 0.77381 0.61829 0.88171 1.00000
  O9 O 0.77381 0.88171 0.38171 1.00000
  O10 O 0.77381 0.38171 0.11829 1.00000
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