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RbAc8O4

Alexandria ALEX

Alex-ID: agm098025720 · Space group: Pm (#6)

Basic Information

Formula
RbAc8O4
Alex-ID
agm098025720
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
488.81
ų
Cell a
4.1272
Å
Cell b
11.5372
Å
Cell c
11.7305
Å
α angle
118.94
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc8O4
Rb
1.00 · 7.7%
Ac
8.00 · 61.5%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-1.7661
eV/atom
Corrected total energy
-76.6268
eV
Raw total energy
-73.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6973
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C8_830_spg1

Decomposition

Rb Ac2O3 Ac

Computed at

2025-06-17 21:17:35

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: agm098025720).

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 agm098025720
data_agm098025720
_cell_length_a     4.12719
_cell_length_b     11.53719
_cell_length_c     11.73048
_cell_angle_alpha  118.93947
_cell_angle_beta   90.00647
_cell_angle_gamma  90.01126
_cell_volume       488.81406
_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 0.75951 0.01097 0.03334 1.00000
  Ac1 Ac 0.27002 0.68361 0.70269 1.00000
  Ac2 Ac 0.26933 0.34950 0.00692 1.00000
  Ac3 Ac 0.27081 0.67950 0.35640 1.00000
  Ac4 Ac 0.26915 0.04689 0.41007 1.00000
  Ac5 Ac 0.77061 0.96869 0.66147 1.00000
  Ac6 Ac 0.76912 0.33510 0.70731 1.00000
  Ac7 Ac 0.77050 0.66500 0.06041 1.00000
  Ac8 Ac 0.77094 0.39879 0.38840 1.00000
  O1 O 0.77023 0.80583 0.73681 1.00000
  O2 O 0.76942 0.42216 0.95015 1.00000
  O3 O 0.76942 0.10577 0.52974 1.00000
  O4 O 0.27093 0.52819 0.45629 1.00000
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