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RbAcAgO2

Alexandria ALEX

Alex-ID: agm004993496 · Space group: P2/c (#13)

Basic Information

Formula
RbAcAgO2
Alex-ID
agm004993496
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
341.14
ų
Cell a
6.3100
Å
Cell b
7.8827
Å
Cell c
7.5766
Å
α angle
115.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAcAgO2
Rb
2.00 · 20.0%
Ac
2.00 · 20.0%
Ag
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4549
eV/atom
Formation energy
-1.8471
eV/atom
Corrected total energy
-54.1586
eV
Raw total energy
-51.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
2.8857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1630_spg13

Decomposition

RbAcO2 Ag

Computed at

2022-07-04 22:38:31.795599

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: agm004993496).

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 agm004993496
data_agm004993496
_cell_length_a     6.31003
_cell_length_b     7.88268
_cell_length_c     7.57659
_cell_angle_alpha  115.14678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.14129
_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 0.81667 0.50000 0.75000 1.00000
  Rb2 Rb 0.18333 0.50000 0.25000 1.00000
  Ac1 Ac 0.50547 0.00000 0.25000 1.00000
  Ac2 Ac 0.49453 0.00000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69536 0.87491 0.94096 1.00000
  O2 O 0.69536 0.12509 0.55904 1.00000
  O3 O 0.30463 0.87491 0.44096 1.00000
  O4 O 0.30463 0.12509 0.05904 1.00000
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