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RbAc2AlO5

Alexandria ALEX

Alex-ID: agm005145376 · Space group: I4/mcm (#140)

Basic Information

Formula
RbAc2AlO5
Alex-ID
agm005145376
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
298.37
ų
Cell a
7.2736
Å
Cell b
7.2736
Å
Cell c
7.6327
Å
α angle
118.46
°
β angle
118.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2AlO5
Rb
2.00 · 11.1%
Ac
4.00 · 22.2%
Al
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-3.3002
eV/atom
Corrected total energy
-134.8465
eV
Raw total energy
-127.8236
eV

Electronic Structure

Indirect band gap
3.8019
eV
Direct band gap
3.9180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbAlO2 Ac2O3

Computed at

2023-01-17 06:12:21.654381

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: agm005145376).

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 agm005145376
data_agm005145376
_cell_length_a     7.27357
_cell_length_b     7.27357
_cell_length_c     7.63270
_cell_angle_alpha  118.45540
_cell_angle_beta   118.45540
_cell_angle_gamma  90.00000
_cell_volume       298.36501
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.18622 0.31378 0.00000 1.00000
  Ac2 Ac 0.68622 0.18622 0.00000 1.00000
  Ac3 Ac 0.31378 0.81378 1.00000 1.00000
  Ac4 Ac 0.81378 0.68622 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  O1 O 0.01344 0.51344 0.28356 1.00000
  O2 O 0.72989 0.22989 0.71644 1.00000
  O3 O 0.98656 0.48656 0.71644 1.00000
  O4 O 0.22989 0.98656 0.71644 1.00000
  O5 O 0.48656 0.72989 0.71644 1.00000
  O6 O 0.77011 0.01344 0.28356 1.00000
  O7 O 0.51344 0.27011 0.28356 1.00000
  O8 O 0.27011 0.77011 0.28356 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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