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Rb3Ac2ScO6

Alexandria ALEX

Alex-ID: agm004624554 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ac2ScO6
Alex-ID
agm004624554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.79
ų
Cell a
6.3863
Å
Cell b
6.3863
Å
Cell c
6.9222
Å
α angle
98.73
°
β angle
98.73
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ac2ScO6
Rb
3.00 · 25.0%
Ac
2.00 · 16.7%
Sc
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-2.8717
eV/atom
Corrected total energy
-81.6610
eV
Raw total energy
-77.4472
eV

Electronic Structure

Indirect band gap
2.8649
eV
Direct band gap
2.8828
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

RbAcO2 RbScO2

Computed at

2022-06-28 14:05:11.730610

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: agm004624554).

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 agm004624554
data_agm004624554
_cell_length_a     6.38634
_cell_length_b     6.38634
_cell_length_c     6.92224
_cell_angle_alpha  98.72670
_cell_angle_beta   98.72670
_cell_angle_gamma  120.06635
_cell_volume       232.79331
_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 0.15891 0.84109 0.50000 1.00000
  Rb2 Rb 0.84109 0.15891 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.33297 0.66703 0.00000 1.00000
  Ac2 Ac 0.66703 0.33297 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94083 0.64274 0.82180 1.00000
  O2 O 0.75991 0.75991 0.17812 1.00000
  O3 O 0.05917 0.35726 0.17820 1.00000
  O4 O 0.64274 0.94083 0.82180 1.00000
  O5 O 0.24009 0.24009 0.82188 1.00000
  O6 O 0.35726 0.05917 0.17820 1.00000
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